***** CORRECT ***** (VERSION January 10, 2014) 15-May-2014 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 20 as used in the INTEGRATE step UNIT_CELL_CONSTANTS= 83.090 96.791 57.950 90.000 90.000 90.000 as used by INTEGRATE FRIEDEL'S_LAW=FALSE PROFILE_FITTING= TRUE OVERLOAD= 1048500 MINPK= 75.00000 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 50.380 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=/dls/i04-1/data/2014/nt5073-16/BAZ2BA/BAZ2BA-x828/BAZ2BA-x828_1_????.cbf CBF DATA_RANGE= 1 1800 ROTATION_AXIS= 0.999997 0.001739 -0.001819 OSCILLATION_RANGE= 0.100000 STARTING_ANGLE= 30.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.920000 INCIDENT_BEAM_DIRECTION= 0.001908 -0.002084 1.086953 FRACTION_OF_POLARIZATION= 0.990 POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000 AIR= 0.00100 DETECTOR=PILATUS SILICON= 3.074299 SENSOR_THICKNESS= 0.320000 NUMBER OF DETECTOR SEGMENTS 1 NX= 1475 NY= 1679 QX= 0.172000 QY= 0.172000 ORGX= 731.00 ORGY= 841.80 DETECTOR_DISTANCE= 189.230 DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 BEAM_DIVERGENCE_E.S.D.= 0.030 REFLECTING_RANGE_E.S.D.= 0.055 MINIMUM_ZETA= 0.050 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 MAXIMUM_ERROR_OF_SPINDLE_POSITION= 2.0 MINIMUM_I/SIGMA= 3.0 REFLECTIONS/CORRECTION_FACTOR= 50 STRICT_ABSORPTION_CORRECTION=TRUE CORRECTIONS= DECAY MODULATION ABSORPTION REFERENCE_DATA_SET= 340434 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 CORRUPTED REFLECTION RECORDS (IGNORED) 0 MATCHING REFLECTIONS SPECIFIED IN FILE "FILTER.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 1800 0 OVERLOADED REFLECTIONS (IGNORED) 0 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES OR TOO CLOSE TO ROTATION AXIS (IGNORED) 340434 REFLECTIONS ACCEPTED ****************************************************************************** AUTOMATIC SPACE GROUP ASSIGNMENT ****************************************************************************** XDS adopts the following approach. (1) it looks for possible symmetries of the crystal lattice (2) it computes a redundancy independent R-factor for all enantiomorphous point groups compatible with the observed lattice symmetry. (3) it selects the group which explains the intensity data at an acceptable, redundancy-independent R-factor (Rmeas, Rrim) using a minimum number of unique reflections. This approach does not test for the presence of screw axes. Consequently, orthorhombic cell axes will be specified in increasing length (following conventions), despite the possibility that different assignments for the cell axes could become necessary for space groups P222(1) and P2(1)2(1)2 containing one or two screw axes, respectively. The user can always override the automatic decisions by specifying the correct space group number and unit cell constants in XDS.INP and repeating the CORRECT step of XDS. This provides a simple way to rename orthorhombic cell constants if screw axes are present. In addition, the user has the option to specify in XDS.INP (a) a reference data set or (b) a reindexing transformation or (c) the three basis vectors (if known from processing a previous data set taken at the same crystal orientation in a multi-wavelength experiment). These features of XDS are useful for resolving the issue of alternative settings of polar or rhombohedral cells (like P4, P6, R3). =====> Specifications provided by the user in XDS.INP: SPACE_GROUP_NUMBER= 21 (0: unknown symmetry and unit cell) UNIT_CELL_CONSTANTS= 83.09 96.79 57.95 90.000 90.000 90.000 UNIT_CELL_A-AXIS= 0.000 0.000 0.000 (0 0 0 : unknown) UNIT_CELL_B-AXIS= 0.000 0.000 0.000 (0 0 0 : unknown) UNIT_CELL_C-AXIS= 0.000 0.000 0.000 (0 0 0 : unknown) REIDX= 0 0 0 0 0 0 0 0 0 0 0 0 (all 0 : not specified) TEST_RESOLUTION_RANGE= 10.00 5.00 (Angstrom) for space group determination NUMBER OF ACCEPTED REFLECTIONS FOR CALCULATING Rmeas 6750 NUMBER OF ACCEPTED UNIQUE REFLECTIONS FROM REFERENCE DATA SET 0 *********** DETERMINATION OF LATTICE CHARACTER AND BRAVAIS LATTICE *********** The CHARACTER OF A LATTICE is defined by the metrical parameters of its reduced cell as described in the INTERNATIONAL TABLES FOR CRYSTALLOGRAPHY Volume A, p. 746 (KLUWER ACADEMIC PUBLISHERS, DORDRECHT/BOSTON/LONDON, 1989). Note that more than one lattice character may have the same BRAVAIS LATTICE. A lattice character is marked "*" to indicate a lattice consistent with the observed locations of the diffraction spots. These marked lattices must have low values for the QUALITY OF FIT and their implicated UNIT CELL CONSTANTS should not violate the ideal values by more than MAX_CELL_AXIS_ERROR= 0.03 MAX_CELL_ANGLE_ERROR= 3.0 (Degrees) The REINDEXING TRANSFORMATION REIDX() consists of 12 integers that relate the original indices H,K,L from file INTEGRATE.HKL to the indices H',K',L' with respect to the new cell. H'=(REIDX(1)*H+REIDX( 2)*K+REIDX( 3)*L)/IDXV+REIDX( 4) K'=(REIDX(5)*H+REIDX( 6)*K+REIDX( 7)*L)/IDXV+REIDX( 8) L'=(REIDX(9)*H+REIDX(10)*K+REIDX(11)*L)/IDXV+REIDX(12) The value of the integer IDXV depends on the lattice type used for specifying reflections on file INTEGRATE.HKL; IDXV is 1 for a primitive, 2 for a face or body centred, 3 for a rhombohedral, 4 for a lattice centred on all faces. IDXV is set by XDS and cannot be input by the user. LATTICE- BRAVAIS- QUALITY UNIT CELL CONSTANTS (ANGSTROEM & DEGREES) REINDEXING TRANSFORMATION CHARACTER LATTICE OF FIT a b c alpha beta gamma * 31 aP 0.0 57.9 63.8 63.8 81.3 90.0 90.0 0 0 2 0 -1 -1 0 0 1 -1 0 0 * 44 aP 0.0 57.9 63.8 63.8 98.7 90.0 90.0 0 0 -2 0 -1 -1 0 0 -1 1 0 0 * 35 mP 0.0 63.8 57.9 63.8 90.0 98.7 90.0 1 1 0 0 0 0 2 0 1 -1 0 0 * 20 mC 0.0 96.8 83.1 57.9 90.0 90.0 90.0 0 -2 0 0 -2 0 0 0 0 0 -2 0 * 23 oC 0.0 83.1 96.8 57.9 90.0 90.0 90.0 -2 0 0 0 0 2 0 0 0 0 -2 0 * 25 mC 0.0 83.1 96.8 57.9 90.0 90.0 90.0 -2 0 0 0 0 2 0 0 0 0 -2 0 34 mP 92.1 57.9 63.8 63.8 98.7 90.0 90.0 0 0 2 0 1 -1 0 0 1 1 0 0 33 mP 92.1 57.9 63.8 63.8 98.7 90.0 90.0 0 0 2 0 1 -1 0 0 1 1 0 0 32 oP 92.1 57.9 63.8 63.8 98.7 90.0 90.0 0 0 -2 0 -1 -1 0 0 -1 1 0 0 21 tP 92.1 63.8 63.8 57.9 90.0 90.0 98.7 -1 -1 0 0 -1 1 0 0 0 0 -2 0 10 mC 197.7 86.2 86.2 63.8 83.5 96.5 95.5 -1 1 -2 0 1 -1 -2 0 -1 -1 0 0 14 mC 197.7 86.2 86.2 63.8 96.5 96.5 84.5 1 -1 2 0 1 -1 -2 0 1 1 0 0 13 oC 197.7 86.2 86.2 63.8 96.5 96.5 84.5 -1 -1 -2 0 -1 -1 2 0 -1 1 0 0 2 hR 197.7 86.2 86.2 112.8 97.8 82.2 122.4 1 -1 -2 0 1 1 2 0 0 -2 2 0 4 hR 197.7 86.2 86.2 101.3 90.6 89.4 111.7 -1 1 2 0 1 1 -2 0 -2 0 -2 0 11 tP 197.7 57.9 63.8 63.8 98.7 90.0 90.0 0 0 -2 0 -1 -1 0 0 -1 1 0 0 41 mC 210.7 133.6 63.8 57.9 90.0 90.0 70.6 -3 -1 0 0 -1 1 0 0 0 0 -2 0 30 mC 210.7 63.8 133.6 57.9 90.0 90.0 70.6 -1 -1 0 0 -3 1 0 0 0 0 -2 0 40 oC 210.7 63.8 133.6 57.9 90.0 90.0 109.4 1 1 0 0 -3 1 0 0 0 0 2 0 22 hP 210.7 63.8 63.8 57.9 90.0 90.0 98.7 -1 -1 0 0 -1 1 0 0 0 0 -2 0 39 mC 250.0 140.1 57.9 63.8 90.0 98.0 65.6 2 2 2 0 0 0 2 0 1 -1 0 0 37 mC 250.0 140.1 57.9 63.8 90.0 98.0 65.6 2 2 2 0 0 0 2 0 1 -1 0 0 5 cI 272.2 86.2 86.2 83.1 61.2 61.2 68.3 1 1 2 0 1 -1 2 0 2 0 0 0 3 cP 289.7 57.9 63.8 63.8 98.7 90.0 90.0 0 0 2 0 1 -1 0 0 1 1 0 0 28 mC 342.1 57.9 140.1 63.8 82.0 90.0 65.6 0 0 2 0 2 2 2 0 -1 1 0 0 29 mC 342.1 57.9 140.1 63.8 82.0 90.0 65.6 0 0 2 0 2 2 2 0 -1 1 0 0 36 oC 342.1 57.9 140.1 63.8 82.0 90.0 114.4 0 0 2 0 -2 -2 -2 0 1 -1 0 0 38 oC 342.1 57.9 140.1 63.8 82.0 90.0 114.4 0 0 2 0 -2 -2 -2 0 1 -1 0 0 1 cF 355.6 101.3 101.3 112.8 107.1 107.1 110.2 2 0 -2 0 -2 0 -2 0 0 2 2 0 12 hP 447.7 57.9 63.8 63.8 98.7 90.0 90.0 0 0 -2 0 -1 -1 0 0 -1 1 0 0 42 oI 460.7 57.9 63.8 145.7 107.7 113.4 90.0 0 0 -2 0 -1 1 0 0 3 1 2 0 19 oI 500.0 57.9 83.1 112.8 90.0 59.1 90.0 0 0 -2 0 2 0 0 0 0 -2 -2 0 27 mC 500.0 140.1 57.9 83.1 90.0 126.4 65.6 -2 -2 -2 0 0 0 -2 0 2 0 0 0 15 tI 513.5 57.9 63.8 145.7 72.3 66.6 90.0 0 0 2 0 1 -1 0 0 3 1 2 0 18 tI 532.9 83.1 112.8 57.9 59.1 90.0 90.0 2 0 0 0 0 2 2 0 0 0 2 0 26 oF 532.9 57.9 140.1 140.1 72.7 114.4 114.4 0 0 2 0 -2 -2 -2 0 2 -2 -2 0 9 hR 763.5 57.9 86.2 200.8 86.2 106.8 132.3 0 0 2 0 -1 -1 -2 0 4 -2 -2 0 6 tI 999.0 83.1 86.2 86.2 68.3 61.2 61.2 2 0 0 0 1 1 2 0 1 -1 2 0 7 tI 999.0 86.2 86.2 83.1 61.2 61.2 68.3 1 1 2 0 1 -1 2 0 2 0 0 0 8 oI 999.0 86.2 86.2 83.1 61.2 61.2 68.3 -1 1 -2 0 -1 -1 -2 0 -2 0 0 0 16 oF 999.0 86.2 86.2 145.7 87.6 119.5 84.5 -1 1 -2 0 -1 1 2 0 3 1 2 0 17 mC 999.0 86.2 86.2 86.2 68.3 122.4 84.5 -1 1 2 0 -1 1 -2 0 -1 -1 -2 0 24 hR 999.0 145.7 96.8 57.9 90.0 66.6 109.4 3 -1 2 0 0 2 0 0 0 0 2 0 43 mI 999.0 86.2 145.7 63.8 107.7 137.7 60.5 -1 -1 -2 0 -3 1 -2 0 1 1 0 0 ****** LATTICE SYMMETRY IMPLICATED BY SPACE GROUP SYMMETRY ****** BRAVAIS- POSSIBLE SPACE-GROUPS FOR PROTEIN CRYSTALS TYPE [SPACE GROUP NUMBER,SYMBOL] aP [1,P1] mP [3,P2] [4,P2(1)] mC,mI [5,C2] oP [16,P222] [17,P222(1)] [18,P2(1)2(1)2] [19,P2(1)2(1)2(1)] oC [21,C222] [20,C222(1)] oF [22,F222] oI [23,I222] [24,I2(1)2(1)2(1)] tP [75,P4] [76,P4(1)] [77,P4(2)] [78,P4(3)] [89,P422] [90,P42(1)2] [91,P4(1)22] [92,P4(1)2(1)2] [93,P4(2)22] [94,P4(2)2(1)2] [95,P4(3)22] [96,P4(3)2(1)2] tI [79,I4] [80,I4(1)] [97,I422] [98,I4(1)22] hP [143,P3] [144,P3(1)] [145,P3(2)] [149,P312] [150,P321] [151,P3(1)12] [152,P3(1)21] [153,P3(2)12] [154,P3(2)21] [168,P6] [169,P6(1)] [170,P6(5)] [171,P6(2)] [172,P6(4)] [173,P6(3)] [177,P622] [178,P6(1)22] [179,P6(5)22] [180,P6(2)22] [181,P6(4)22] [182,P6(3)22] hR [146,R3] [155,R32] cP [195,P23] [198,P2(1)3] [207,P432] [208,P4(2)32] [212,P4(3)32] [213,P4(1)32] cF [196,F23] [209,F432] [210,F4(1)32] cI [197,I23] [199,I2(1)3] [211,I432] [214,I4(1)32] Several solutions exist for the given space group that explain the data. The selected solution (marked "*") correlates best with the given reference data set. The independent settings of the cell can be obtained by application of the REINDEXING TRANSFORMATION to the original indices H,K,L from file INTEGRATE.HKL CORRELATION = correlation factor with the reference data set NPAIR = number of unique reflection pairs correlated Rmeas=Rrim = redundancy independent R-factor (intensities) For definition see: Rmeas : Diederichs & Karplus, Nature Struct. Biol. 4, 269-275 (1997); Rrim : Weiss & Hilgenfeld, J.Appl.Cryst. 30,203-205 (1997). COMPARED = number of reflections used for calculating Rmeas ESD = Agreement with given unit cell geometry CORRELATION NPAIR Rmeas COMPARED ESD REINDEX TRANSFORMATION * 0.00 0 12.0 5784 0.00 2 0 0 0 0 2 0 0 0 0 2 0 ************ SELECTED SPACE GROUP AND UNIT CELL FOR THIS DATA SET ************ SPACE_GROUP_NUMBER= 21 UNIT_CELL_CONSTANTS= 83.09 96.79 57.95 90.000 90.000 90.000 UNIT_CELL_A-AXIS= 65.803 11.109 49.436 UNIT_CELL_B-AXIS= -42.368 77.866 38.898 UNIT_CELL_C-AXIS= -24.631 -33.546 40.324 REFLECTIONS H,K,L FROM "INTEGRATE.HKL" WILL BE REINDEXED BY H' = ( 2*H + 0*K + 0*L)/ 2 + 0 K' = ( 0*H + 2*K + 0*L)/ 2 + 0 L' = ( 0*H + 0*K + 2*L)/ 2 + 0 ***** 8 EQUIVALENT POSITIONS IN SPACE GROUP # 21 ***** If x',y',z' is an equivalent position to x,y,z, then x'=x*ML(1)+y*ML( 2)+z*ML( 3)+ML( 4)/12.0 y'=x*ML(5)+y*ML( 6)+z*ML( 7)+ML( 8)/12.0 z'=x*ML(9)+y*ML(10)+z*ML(11)+ML(12)/12.0 # 1 2 3 4 5 6 7 8 9 10 11 12 1 1 0 0 0 0 1 0 0 0 0 1 0 2 -1 0 0 0 0 -1 0 0 0 0 1 0 3 1 0 0 0 0 -1 0 0 0 0 -1 0 4 -1 0 0 0 0 1 0 0 0 0 -1 0 5 1 0 0 6 0 1 0 6 0 0 1 0 6 -1 0 0 6 0 -1 0 6 0 0 1 0 7 1 0 0 6 0 -1 0 6 0 0 -1 0 8 -1 0 0 6 0 1 0 6 0 0 -1 0 ****************************************************************************** MEAN DISCREPANCIES BETWEEN OBSERVED AND CALCULATED SPOT LOCATIONS ****************************************************************************** The discrepancies in X- and Y-coordinates of the spots are depicted in the two images DX-CORRECTIONS.cbf and DY-CORRECTIONS.cbf for inspection with the XDS-Viewer. ****************************************************************************** REFINEMENT OF DIFFRACTION PARAMETERS USING ALL IMAGES ****************************************************************************** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 55555 INDEXED SPOTS REFINED PARAMETERS: DISTANCE BEAM ORIENTATION CELL AXIS STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.37 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 21 UNIT CELL PARAMETERS 83.091 96.794 57.951 90.000 90.000 90.000 E.S.D. OF CELL PARAMETERS 6.6E-02 3.2E-02 1.8E-02 0.0E+00 0.0E+00 0.0E+00 REC. CELL PARAMETERS 0.012035 0.010331 0.017256 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.844 11.109 49.450 COORDINATES OF UNIT CELL B-AXIS -42.353 77.858 38.903 COORDINATES OF UNIT CELL C-AXIS -24.627 -33.548 40.328 CRYSTAL MOSAICITY (DEGREES) 0.055 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001719 -0.001820 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001893 -0.002110 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.01 841.83 CRYSTAL TO DETECTOR DISTANCE (mm) 189.24 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 21 UNIT_CELL_CONSTANTS= 83.09 96.79 57.95 90.000 90.000 90.000 ****************************************************************************** MEAN INTENSITY AS FUNCTION OF SPINDLE POSITION WITHIN DATA IMAGE ****************************************************************************** This statistics could serve as a diagnostic tool for detecting shutter problems (suggested by Kay Diederichs). Data are corrected for this effect if PATCH_SHUTTER_PROBLEM=TRUE in XDS.INP. ===> Selected : PATCH_SHUTTER_PROBLEM=FALSE INTERVAL = Angular interval in units of the oscillation range covered by a data image. NUMBER = Number of reflections in each interval INTENSITY= Mean intensity of the reflections in each interval FACTOR = Correction factor applied to intensities; INTENSITY(overall)/INTENSITY(interval) INTERVAL NUMBER INTENSITY FACTOR -0.05 0.05 34094 52.189 0.990 0.05 0.15 34004 51.265 1.008 0.15 0.25 34167 50.743 1.018 0.25 0.35 33763 51.914 0.995 0.35 0.45 34134 52.820 0.978 0.45 0.55 34228 48.853 1.057 0.55 0.65 33873 51.956 0.994 0.65 0.75 34353 53.777 0.961 0.75 0.85 34138 51.959 0.994 0.85 0.95 33680 51.060 1.012 -0.05 0.95 340434 51.654 1.000 ****************************************************************************** CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & RESOLUTION ****************************************************************************** RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO OUTPUT FILE: XDS_ASCII.HKL THE CALCULATIONS ASSUME FRIEDEL'S_LAW=FALSE TOTAL NUMBER OF CORRECTION FACTORS DEFINED 720 DEGREES OF FREEDOM OF CHI^2 FIT 37560.9 CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.164 NUMBER OF CYCLES CARRIED OUT 6 CORRECTION FACTORS for visual inspection by XDS-Viewer DECAY.cbf XMIN= 0.4 XMAX= 1799.7 NXBIN= 36 YMIN= 0.00043 YMAX= 0.69850 NYBIN= 20 NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 54256 ****************************************************************************** CORRECTION FACTORS AS FUNCTION OF X (fast) & Y(slow) IN THE DETECTOR PLANE ****************************************************************************** RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO OUTPUT FILE: XDS_ASCII.HKL THE CALCULATIONS ASSUME FRIEDEL'S_LAW=FALSE TOTAL NUMBER OF CORRECTION FACTORS DEFINED 1085 DEGREES OF FREEDOM OF CHI^2 FIT 37537.2 CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.151 NUMBER OF CYCLES CARRIED OUT 4 CORRECTION FACTORS for visual inspection by XDS-Viewer MODPIX.cbf XMIN= 4.8 XMAX= 1470.0 NXBIN= 31 YMIN= 8.0 YMAX= 1672.1 NYBIN= 35 NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 54256 ****************************************************************************** CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & DETECTOR SURFACE POSITION ****************************************************************************** RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO OUTPUT FILE: XDS_ASCII.HKL THE CALCULATIONS ASSUME FRIEDEL'S_LAW=FALSE TOTAL NUMBER OF CORRECTION FACTORS DEFINED 468 DEGREES OF FREEDOM OF CHI^2 FIT 37579.0 CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.138 NUMBER OF CYCLES CARRIED OUT 3 CORRECTION FACTORS for visual inspection by XDS-Viewer ABSORP.cbf XMIN= 0.4 XMAX= 1799.7 NXBIN= 36 DETECTOR_SURFACE_POSITION= 737 840 DETECTOR_SURFACE_POSITION= 986 1123 DETECTOR_SURFACE_POSITION= 489 1123 DETECTOR_SURFACE_POSITION= 489 557 DETECTOR_SURFACE_POSITION= 986 557 DETECTOR_SURFACE_POSITION= 1301 1105 DETECTOR_SURFACE_POSITION= 971 1480 DETECTOR_SURFACE_POSITION= 504 1480 DETECTOR_SURFACE_POSITION= 174 1105 DETECTOR_SURFACE_POSITION= 174 575 DETECTOR_SURFACE_POSITION= 504 200 DETECTOR_SURFACE_POSITION= 971 200 DETECTOR_SURFACE_POSITION= 1301 575 NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 54256 ****************************************************************************** CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES ****************************************************************************** The variance v0(I) of the intensity I obtained from counting statistics is replaced by v(I)=a*(v0(I)+b*I^2). The model parameters a, b are chosen to minimize the discrepancies between v(I) and the variance estimated from sample statistics of symmetry related reflections. This model implicates an asymptotic limit ISa=1/SQRT(a*b) for the highest I/Sigma(I) that the experimental setup can produce (Diederichs (2010) Acta Cryst D66, 733-740). a b ISa 9.681E-01 1.564E-03 25.70 ****************************************************************************** STANDARD ERROR OF REFLECTION INTENSITIES AS FUNCTION OF RESOLUTION FOR DATA SET XDS_ASCII.HKL ****************************************************************************** I/Sigma = mean intensity/Sigma of a reflection in shell Chi^2 = goodness of fit between sample variances of symmetry-related intensities and their errors (Chi^2 = 1 for perfect agreement) R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) NUMBER = number of reflections in resolution shell used for calculation of R-FACTOR ACCEPTED = number of accepted reflections REJECTED = number of rejected reflections (MISFITS), recognized by comparison with symmetry-related reflections. RESOLUTION RANGE I/Sigma Chi^2 R-FACTOR R-FACTOR NUMBER ACCEPTED REJECTED observed expected 48.397 11.619 23.58 1.17 2.87 2.68 580 580 27 11.619 8.337 23.34 1.10 2.74 2.75 1005 1005 35 8.337 6.841 21.51 1.17 2.91 2.83 1341 1341 44 6.841 5.939 19.36 1.33 3.25 2.99 1564 1564 38 5.939 5.320 19.77 1.16 3.11 2.97 1710 1710 51 5.320 4.862 20.24 1.18 3.01 2.90 1790 1791 41 4.862 4.504 20.85 1.23 2.92 2.71 1475 1505 52 4.504 4.216 20.04 1.19 2.77 2.86 1886 1892 62 4.216 3.976 19.82 1.19 2.91 2.93 2101 2106 63 3.976 3.773 19.50 1.26 3.15 3.00 2144 2151 66 3.773 3.599 18.74 1.21 3.12 3.03 2419 2426 62 3.599 3.446 17.59 1.26 3.48 3.17 2576 2582 74 3.446 3.312 16.65 1.31 3.74 3.37 2686 2687 51 3.312 3.192 15.60 1.34 4.19 3.64 2840 2840 69 3.192 3.084 13.79 1.24 4.47 4.02 3000 3000 46 3.084 2.986 12.59 1.21 4.72 4.33 3114 3115 36 2.986 2.898 11.56 1.16 4.97 4.61 3104 3104 36 2.898 2.816 10.70 1.16 5.68 5.21 3423 3423 35 2.816 2.741 9.97 1.14 5.88 5.52 3311 3312 28 2.741 2.672 9.42 1.10 6.35 5.97 3537 3537 34 2.672 2.608 7.64 1.08 7.74 7.42 3560 3560 32 2.608 2.548 7.08 1.11 8.46 7.92 3595 3597 14 2.548 2.492 6.29 1.02 8.72 8.55 3052 3092 21 2.492 2.440 6.13 1.04 9.57 9.11 2900 2974 19 2.440 2.391 5.48 1.05 10.62 10.28 3284 3325 25 2.391 2.345 4.72 1.04 12.54 12.17 3551 3578 24 2.345 2.301 4.33 1.03 13.87 13.54 3720 3741 19 2.301 2.259 4.01 1.04 14.74 14.39 3821 3834 26 2.259 2.220 3.56 1.13 18.18 16.92 4091 4103 29 2.220 2.183 3.41 1.05 17.52 16.83 4118 4131 13 2.183 2.148 3.23 1.03 18.78 18.45 4163 4179 19 2.148 2.114 2.85 1.08 21.39 20.28 4272 4291 13 2.114 2.082 2.46 1.03 25.09 24.33 4395 4407 16 2.082 2.051 2.26 1.02 26.86 26.28 4279 4290 29 2.051 2.021 1.85 1.04 34.81 33.82 4634 4640 18 2.021 1.993 1.68 1.06 37.80 36.25 4446 4451 24 1.993 1.966 1.32 0.99 46.76 46.15 4687 4695 34 1.966 1.940 1.18 1.00 52.74 52.35 4705 4707 14 1.940 1.915 1.12 0.99 56.46 56.26 4831 4837 29 1.915 1.891 0.73 0.97 85.56 85.77 4997 4999 20 1.891 1.868 0.85 0.99 73.01 72.56 4719 4726 21 1.868 1.845 0.70 0.95 88.43 89.15 5177 5179 15 1.845 1.824 0.63 0.93 95.38 97.13 4974 4979 14 1.824 1.803 0.51 0.93 116.14 119.80 5274 5278 13 1.803 1.783 0.48 0.92 121.06 125.04 4697 4744 11 1.783 1.764 0.39 0.96 149.90 151.65 4069 4165 17 1.764 1.745 0.38 0.91 152.41 157.36 4352 4435 12 1.745 1.726 0.36 0.91 160.62 167.08 4568 4631 6 1.726 1.709 0.34 0.94 172.68 176.22 4920 4961 10 1.709 1.692 0.28 0.92 206.55 213.73 5037 5074 10 1.692 1.675 0.25 0.92 228.57 235.80 5183 5203 13 1.675 1.659 0.23 0.90 245.06 256.97 5187 5214 9 1.659 1.643 0.18 0.91 304.39 315.78 5437 5474 11 1.643 1.628 0.17 0.88 320.52 339.08 5261 5293 19 1.628 1.613 0.14 0.87 379.36 403.07 5575 5612 14 1.613 1.599 0.16 0.89 344.41 360.57 5438 5472 10 1.599 1.584 0.13 0.90 421.80 439.03 5689 5727 7 1.584 1.571 0.10 0.90 528.62 550.46 5474 5497 12 1.571 1.557 0.13 0.90 419.53 436.91 5552 5573 13 1.557 1.544 0.11 0.94 487.06 497.43 5718 5763 12 1.544 1.532 0.08 0.90 600.46 624.71 5705 5734 12 1.532 1.519 0.10 0.92 508.02 523.22 5438 5478 10 1.519 1.507 0.09 0.91 546.16 567.85 5724 5769 17 1.507 1.495 0.07 0.86 650.45 694.11 5603 5634 8 1.495 1.484 0.02 0.88 1610.43 1705.88 5255 5300 6 1.484 1.473 0.05 0.89 885.50 929.00 5835 5882 14 1.473 1.462 0.06 0.89 771.95 804.87 5483 5527 17 1.462 1.451 0.05 0.86 937.86 1002.33 5511 5556 12 1.451 1.440 0.04 0.89 1035.08 1089.08 5185 5306 14 1.440 1.430 0.03 0.82 964.51 1065.82 4339 4558 8 1.430 1.420 0.01 0.86 1981.99 2101.50 3963 4227 9 1.420 1.410 0.03 0.87 1060.05 1132.19 3577 3854 14 1.410 1.400 0.06 0.90 722.58 752.78 3469 3817 12 1.400 1.391 0.02 0.84 1677.10 1811.33 3047 3392 13 1.391 1.381 0.03 0.82 1093.45 1182.70 2850 3243 12 1.381 1.372 0.04 0.85 910.64 981.30 2700 3073 12 1.372 1.363 -0.00 0.91 2189.16 2264.03 2445 2870 14 1.363 1.355 0.01 0.92 1438.53 1470.79 2299 2727 7 1.355 1.346 0.01 0.90 3234.94 3380.78 2020 2466 6 1.346 1.338 0.03 0.85 1112.79 1197.63 1876 2373 4 1.338 1.329 0.04 0.85 749.83 807.81 1716 2216 4 1.329 1.321 0.00 0.85 10033.05 10897.58 1534 2028 2 1.321 1.313 0.01 0.81 2540.80 2788.96 1326 1867 8 1.313 1.305 0.01 0.83 1818.34 1963.30 1286 1849 0 1.305 1.298 0.04 0.84 838.01 889.56 1129 1688 14 1.298 1.290 0.03 0.83 818.92 872.84 1062 1608 4 1.290 1.283 0.05 0.83 884.08 944.33 915 1470 8 1.283 1.275 0.01 0.87 2133.56 2225.32 888 1398 2 1.275 1.268 0.03 0.84 1005.95 1087.90 748 1247 4 1.268 1.261 0.11 0.84 1476.68 1616.15 661 1158 6 1.261 1.254 -0.00 0.87 8266.38 8573.34 538 973 4 1.254 1.247 0.04 0.96 550.26 538.41 440 866 8 1.247 1.241 0.01 0.77 1069.53 1168.43 367 764 4 1.241 1.234 0.02 0.83 4061.71 4327.32 354 720 2 1.234 1.228 0.03 0.79 673.55 738.42 237 528 2 1.228 1.221 0.04 0.85 609.36 644.12 210 490 0 1.221 1.215 -0.03 0.88 1120.29 1110.64 134 326 2 1.215 1.209 0.06 1.06 -99.90 -99.90 69 236 0 1.209 1.203 0.09 0.84 -99.90 -99.90 46 135 0 1.203 1.197 0.08 0.00 -99.90 -99.90 0 47 0 -------------------------------------------------------------------------- 48.397 1.197 3.03 0.98 8.13 8.06 324992 338502 1932 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR VARIOUS SUBSETS OF INCLUDED DATA IMAGES ****************************************************************************** Data set statistics is reported below several times, each with a different upper limit on the number of images included. This provides the user with the information for deciding which data images should be excluded from the final data set because of radiation damage or other defects. If the user decides for a subset of "good" images that differs from the specification as given by the input parameter (see DATA_RANGE= in XDS.INP) the CORRECT- step of XDS must be repeated with the new parameter values for DATA_RANGE=. ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 201 ****************************************************************************** COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. NOTE: Friedel pairs are treated as different reflections. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.58 2036 1650 5323 31.0% 2.5% 2.4% 723 22.52 3.4% 99.8* 29 1.198 16 2.54 3907 3076 9660 31.8% 3.6% 3.2% 1476 14.24 4.8% 99.8* 4 0.861 46 2.07 4712 3919 12493 31.4% 7.8% 7.6% 1448 5.48 10.6% 98.4* 5 0.773 16 1.79 5998 5096 14835 34.4% 24.6% 24.7% 1689 1.63 33.6% 90.0* -20 0.840 18 1.60 6203 5429 16793 32.3% 100.9% 107.3% 1523 0.43 141.7% 34.4* -73 0.634 3 1.47 6974 6093 18558 32.8% 309.5% 317.9% 1762 0.15 437.7% 6.6 0 0.000 0 1.36 4842 4396 20154 21.8% 1958.9% 2161.8% 892 0.04 2770.3% 6.2 0 0.000 0 1.27 2298 2286 21649 10.6% 139.6% 154.2% 24 0.03 197.4% -15.9 0 0.000 0 1.20 699 699 23061 3.0% -99.9% -99.9% 0 -99.00 -99.9% 0.0 0 0.000 0 total 37669 32644 142526 22.9% 5.0% 4.9% 9537 3.50 6.8% 99.8* -2 0.890 99 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 37911 NUMBER OF REJECTED MISFITS 238 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 37673 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 32647 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 401 ****************************************************************************** COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. NOTE: Friedel pairs are treated as different reflections. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.58 4052 2581 5323 48.5% 2.8% 2.6% 2474 25.00 3.7% 99.8* 15 1.035 268 2.54 7812 5288 9660 54.7% 3.7% 3.4% 4228 14.95 4.7% 99.7* 12 0.956 544 2.07 9411 6881 12493 55.1% 8.2% 8.0% 4503 5.70 10.9% 98.4* 4 0.862 707 1.79 12014 8604 14835 58.0% 25.3% 25.8% 6287 1.66 34.4% 91.2* 2 0.780 1101 1.60 12406 9473 16793 56.4% 96.8% 99.1% 5693 0.44 134.9% 36.7* -4 0.630 916 1.47 13917 10268 18558 55.3% 238.5% 249.1% 7273 0.15 336.8% 9.0 1 0.589 1304 1.36 9714 8323 20154 41.3% 467.0% 503.8% 2782 0.04 660.5% 4.5 -1 0.563 298 1.27 4587 4555 21649 21.0% 257.6% 318.8% 64 0.02 364.3% 17.0 0 0.000 0 1.20 1381 1381 23061 6.0% -99.9% -99.9% 0 -99.00 -99.9% 0.0 0 0.000 0 total 75294 57354 142526 40.2% 5.4% 5.3% 33304 3.54 7.3% 99.8* 3 0.735 5138 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 75748 NUMBER OF REJECTED MISFITS 446 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 75302 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 57360 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 601 ****************************************************************************** COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. NOTE: Friedel pairs are treated as different reflections. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.58 6133 3282 5323 61.7% 2.8% 2.6% 4700 27.28 3.5% 99.8* 13 0.972 598 2.54 11722 6368 9660 65.9% 3.8% 3.6% 8674 16.49 4.8% 99.8* 4 0.865 1031 2.07 14111 8464 12493 67.7% 9.6% 9.4% 9376 6.09 12.3% 98.5* 3 0.851 1015 1.79 17960 10305 14835 69.5% 32.3% 33.3% 12747 1.77 41.8% 89.5* 4 0.788 1347 1.60 18591 11600 16793 69.1% 121.8% 125.9% 12223 0.46 161.5% 35.9* 1 0.676 1371 1.47 20886 12283 18558 66.2% 321.1% 336.4% 15232 0.16 428.7% 6.0 1 0.588 1879 1.36 14562 11067 20154 54.9% 695.6% 740.1% 6379 0.04 942.0% 1.7 -2 0.536 686 1.27 6875 6717 21649 31.0% 415.5% 514.2% 312 0.03 583.8% 22.6 19 0.622 49 1.20 2082 2082 23061 9.0% -99.9% -99.9% 0 -99.00 -99.9% 0.0 0 0.000 0 total 112922 72168 142526 50.6% 6.2% 6.1% 69643 3.77 8.0% 99.8* 3 0.731 7976 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 113556 NUMBER OF REJECTED MISFITS 622 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 112934 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 72175 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 801 ****************************************************************************** COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. NOTE: Friedel pairs are treated as different reflections. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.58 8199 3820 5323 71.8% 2.6% 2.6% 7297 29.44 3.4% 99.8* 8 0.891 1168 2.54 15656 7355 9660 76.1% 3.9% 3.7% 13720 17.59 4.9% 99.8* -2 0.828 2110 2.07 18819 9706 12493 77.7% 11.0% 10.8% 15369 6.31 14.3% 98.2* 1 0.813 2246 1.79 23935 11743 14835 79.2% 39.2% 40.5% 20487 1.81 51.0% 86.4* 1 0.735 2922 1.60 24786 13276 16793 79.1% 149.7% 156.1% 19794 0.47 196.9% 30.9* 1 0.632 2732 1.47 27834 14304 18558 77.1% 384.3% 402.9% 23501 0.15 508.7% 4.8 -1 0.568 3101 1.36 19412 12993 20154 64.5% 705.2% 747.4% 11677 0.05 954.7% 1.3 1 0.542 1640 1.27 9144 8202 21649 37.9% 1016.9% 1097.9% 1878 0.02 1436.3% 3.3 2 0.576 308 1.20 2787 2736 23061 11.9% -99.9% -99.9% 102 -99.00 -99.9% -2.5 19 0.425 12 total 150572 84135 142526 59.0% 6.5% 6.6% 113825 3.97 8.5% 99.8* 1 0.697 16239 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 151374 NUMBER OF REJECTED MISFITS 778 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 150596 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 84148 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 1000 ****************************************************************************** COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. NOTE: Friedel pairs are treated as different reflections. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.58 10244 4574 5323 85.9% 2.6% 2.6% 9245 29.73 3.4% 99.8* 7 0.874 1455 2.54 19527 8718 9660 90.2% 3.9% 3.8% 17786 17.55 5.1% 99.7* 0 0.855 3009 2.07 23480 11288 12493 90.4% 12.3% 12.0% 20360 6.16 15.9% 97.9* 1 0.814 3365 1.79 29867 13994 14835 94.3% 43.4% 44.3% 26439 1.72 56.3% 84.8* 0 0.721 4556 1.60 30899 15644 16793 93.2% 163.0% 169.6% 25800 0.44 212.6% 29.3* 1 0.620 4195 1.47 34715 17617 18558 94.9% 417.4% 437.4% 29076 0.13 546.5% 4.4 1 0.565 4546 1.36 24237 15658 20154 77.7% 822.3% 870.3% 15459 0.04 1107.9% 1.3 1 0.533 2650 1.27 11417 9587 21649 44.3% 901.8% 976.1% 3642 0.02 1272.5% 3.0 6 0.542 758 1.20 3491 3237 23061 14.0% 981.6% 1031.9% 508 0.05 1388.2% -0.9 5 0.517 97 total 187877 100317 142526 70.4% 6.8% 6.9% 148315 3.92 8.8% 99.8* 1 0.687 24631 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 188906 NUMBER OF REJECTED MISFITS 993 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 187913 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 100336 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 1200 ****************************************************************************** COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. NOTE: Friedel pairs are treated as different reflections. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.58 12291 5164 5323 97.0% 2.6% 2.7% 11476 30.47 3.4% 99.8* 5 0.870 1756 2.54 23476 9613 9660 99.5% 4.1% 3.9% 22215 18.03 5.2% 99.8* 1 0.859 3482 2.07 28180 12199 12493 97.6% 13.4% 13.0% 26002 6.30 17.2% 97.8* 1 0.819 4072 1.79 35780 14771 14835 99.6% 48.2% 49.1% 33961 1.76 61.5% 83.7* 1 0.720 5570 1.60 37096 16434 16793 97.9% 178.1% 185.6% 34102 0.44 229.8% 28.0* 0 0.618 5551 1.47 41655 18426 18558 99.3% 472.6% 493.5% 39058 0.13 615.5% 3.4 0 0.558 6594 1.36 29113 17154 20154 85.1% 895.4% 951.7% 21829 0.04 1213.2% 1.0 1 0.536 3825 1.27 13707 10896 21649 50.3% 959.2% 1031.6% 5604 0.03 1354.5% 3.7 4 0.534 1059 1.20 4206 3739 23061 16.2% 1042.7% 1125.4% 934 0.05 1474.6% 0.7 2 0.536 169 total 225504 108396 142526 76.1% 7.2% 7.3% 195181 4.10 9.3% 99.8* 1 0.676 32078 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 226753 NUMBER OF REJECTED MISFITS 1199 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 225554 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 108421 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 1400 ****************************************************************************** COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. NOTE: Friedel pairs are treated as different reflections. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.58 14336 5229 5323 98.2% 2.7% 2.7% 13998 32.83 3.4% 99.8* 4 0.883 2129 2.54 27368 9635 9660 99.7% 4.3% 4.1% 27046 19.39 5.4% 99.8* 1 0.868 4264 2.07 32888 12367 12493 99.0% 14.3% 13.8% 31986 6.64 17.9% 97.8* 3 0.831 5209 1.79 41763 14806 14835 99.8% 52.2% 52.8% 41428 1.83 64.9% 83.8* 1 0.719 6841 1.60 43279 16716 16793 99.5% 194.5% 202.1% 41879 0.44 245.3% 28.5* 1 0.615 6997 1.47 48615 18502 18558 99.7% 510.8% 534.3% 47691 0.13 645.6% 4.2 1 0.561 8129 1.36 34005 17880 20154 88.7% 973.5% 1034.1% 28272 0.03 1293.9% 1.5 0 0.527 5070 1.27 16035 11866 21649 54.8% 1146.3% 1226.1% 8299 0.02 1617.5% 2.3 3 0.529 1492 1.20 4917 4148 23061 18.0% 1015.7% 1106.6% 1538 0.04 1436.4% 2.9 3 0.499 199 total 263206 111149 142526 78.0% 7.5% 7.6% 242137 4.30 9.5% 99.8* 1 0.676 40330 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 264686 NUMBER OF REJECTED MISFITS 1426 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 263260 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 111173 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 1600 ****************************************************************************** COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. NOTE: Friedel pairs are treated as different reflections. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.58 16383 5279 5323 99.2% 2.9% 2.8% 16203 35.04 3.5% 99.8* 5 0.894 2243 2.54 31307 9644 9660 99.8% 4.5% 4.2% 31248 20.73 5.5% 99.8* 1 0.880 4487 2.07 37576 12412 12493 99.4% 14.8% 14.3% 37146 7.01 18.0% 97.9* 2 0.831 5575 1.79 47735 14815 14835 99.9% 54.8% 55.0% 47641 1.92 66.0% 85.3* 2 0.731 7052 1.60 49457 16732 16793 99.6% 207.0% 215.1% 48626 0.45 253.2% 30.4* 1 0.615 7359 1.47 55549 18506 18558 99.7% 546.4% 568.6% 55042 0.13 668.8% 4.1 1 0.561 8522 1.36 38882 17971 20154 89.2% 1040.3% 1104.5% 34740 0.03 1347.6% 1.9 0 0.522 5313 1.27 18346 12095 21649 55.9% 1363.8% 1454.9% 12364 0.02 1918.5% 2.0 3 0.526 1648 1.20 5631 4411 23061 19.1% 1119.6% 1181.6% 2440 0.04 1583.4% 1.2 3 0.496 205 total 300866 111865 142526 78.5% 7.9% 7.9% 285450 4.57 9.6% 99.8* 1 0.679 42404 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 302593 NUMBER OF REJECTED MISFITS 1649 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 300944 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 111897 ****************************************************************************** STATISTICS OF SAVED DATA SET "XDS_ASCII.HKL" (DATA_RANGE= 1 1800) FILE TYPE: XDS_ASCII MERGE=FALSE FRIEDEL'S_LAW=FALSE ****************************************************************************** REFLECTIONS OF TYPE H,0,0 0,K,0 0,0,L OR EXPECTED TO BE ABSENT (*) -------------------------------------------------------------------- H K L RESOLUTION INTENSITY SIGMA INTENSITY/SIGMA #OBSERVED 0 0 2 28.975 0.8704E+03 0.2423E+02 35.93 2 0 0 3 19.317 -0.5352E+00 0.4197E+00 -1.27 2 0 0 4 14.488 0.1054E+05 0.2905E+03 36.27 2 0 0 5 11.590 -0.5113E+00 0.7030E+00 -0.73 2 0 0 7 8.279 -0.8767E+00 0.9013E+00 -0.97 2 0 0 8 7.244 0.2966E+04 0.8255E+02 35.93 2 0 0 9 6.439 -0.9122E+00 0.1220E+01 -0.75 2 0 0 10 5.795 0.8094E+03 0.2345E+02 34.52 2 0 0 11 5.268 -0.1367E+01 0.1424E+01 -0.96 2 0 0 12 4.829 0.1007E+04 0.2913E+02 34.57 2 0 0 14 4.139 0.1250E+03 0.5190E+01 24.08 2 0 0 15 3.863 0.3712E+00 0.2075E+01 0.18 2 0 0 16 3.622 0.6338E+03 0.1941E+02 32.65 2 0 0 17 3.409 0.1522E+01 0.2144E+01 0.71 2 0 0 18 3.219 0.7276E+03 0.2205E+02 32.99 2 0 0 19 3.050 0.1395E+01 0.2248E+01 0.62 2 0 0 20 2.898 0.4093E+03 0.1346E+02 30.41 2 0 0 21 2.760 0.1181E+01 0.2101E+01 0.56 2 0 0 22 2.634 0.3132E+02 0.3055E+01 10.25 2 0 0 23 2.520 -0.4885E+00 0.2074E+01 -0.24 2 0 0 24 2.415 0.4316E+02 0.3606E+01 11.97 2 0 0 26 2.229 0.1271E+03 0.6634E+01 19.16 2 0 0 27 2.146 -0.1180E+01 0.2563E+01 -0.46 2 0 0 28 2.070 0.3216E+03 0.1219E+02 26.38 2 0 0 29 1.998 0.3170E+01 0.3997E+01 0.79 1 0 0 30 1.932 0.8817E+01 0.4985E+01 1.77 1 0 0 31 1.869 0.2169E+01 0.2998E+01 0.72 2 0 0 32 1.811 0.5768E+01 0.3284E+01 1.76 2 0 0 33 1.756 -0.1674E+01 0.2916E+01 -0.57 2 0 0 34 1.704 0.9607E+01 0.3330E+01 2.88 2 0 0 35 1.656 -0.2135E+01 0.3047E+01 -0.70 2 0 0 36 1.610 -0.2542E+01 0.3479E+01 -0.73 2 0 0 37 1.566 0.8242E+00 0.3220E+01 0.26 2 0 0 38 1.525 0.8729E+01 0.3698E+01 2.36 2 0 0 39 1.486 -0.5788E+01 0.3148E+01 -1.84 2 0 0 40 1.449 0.5565E+01 0.3643E+01 1.53 2 0 0 41 1.413 -0.3797E+01 0.3104E+01 -1.22 2 0 0 42 1.380 0.4789E+01 0.3653E+01 1.31 2 0 0 43 1.348 -0.4571E+01 0.3650E+01 -1.25 2 0 4 0 24.199 0.1161E+03 0.3586E+01 32.38 2 0 6 0 16.132 0.1734E+03 0.5351E+01 32.40 2 0 8 0 12.099 0.2487E+03 0.7620E+01 32.64 2 0 10 0 9.679 0.3704E+03 0.1112E+02 33.31 2 0 12 0 8.066 0.2124E+04 0.5953E+02 35.68 2 0 14 0 6.914 0.2110E+03 0.7178E+01 29.40 2 0 16 0 6.050 0.5549E+02 0.3211E+01 17.28 2 0 18 0 5.377 0.7051E+02 0.3864E+01 18.25 2 0 20 0 4.840 0.1276E+04 0.3695E+02 34.52 2 0 24 0 4.033 0.1709E+04 0.4932E+02 34.65 2 0 26 0 3.723 0.1035E+04 0.3121E+02 33.15 2 0 28 0 3.457 0.4763E+02 0.4736E+01 10.06 2 0 30 0 3.226 0.4333E+02 0.4487E+01 9.66 2 0 32 0 3.025 0.4345E+03 0.1515E+02 28.67 2 0 34 0 2.847 0.3622E+03 0.1335E+02 27.13 2 0 36 0 2.689 0.8580E+02 0.5990E+01 14.32 2 0 38 0 2.547 0.5797E+02 0.5193E+01 11.16 2 0 40 0 2.420 0.1813E+03 0.8896E+01 20.38 2 0 44 0 2.200 0.1633E+02 0.4322E+01 3.78 2 0 46 0 2.104 0.6678E+02 0.5695E+01 11.73 2 0 48 0 2.017 0.4956E+01 0.4483E+01 1.11 1 0 50 0 1.936 0.6155E+01 0.3418E+01 1.80 2 0 52 0 1.861 0.4630E+01 0.2829E+01 1.64 2 0 54 0 1.792 0.3106E+02 0.4017E+01 7.73 2 0 56 0 1.728 0.1126E+02 0.3252E+01 3.46 2 0 58 0 1.669 0.2762E+01 0.2802E+01 0.99 2 0 62 0 1.561 -0.1560E+01 0.3107E+01 -0.50 2 0 64 0 1.512 -0.4451E+01 0.2799E+01 -1.59 2 0 66 0 1.467 0.9197E+01 0.3580E+01 2.57 2 0 68 0 1.423 0.9800E+00 0.3006E+01 0.33 2 0 70 0 1.383 0.4848E+01 0.3359E+01 1.44 2 0 72 0 1.344 -0.3440E+01 0.3253E+01 -1.06 2 4 0 0 20.773 0.2473E+01 0.4301E+00 5.75 2 6 0 0 13.848 0.6337E+03 0.1779E+02 35.63 2 8 0 0 10.386 0.6441E+03 0.1819E+02 35.41 2 10 0 0 8.309 0.8102E+03 0.2288E+02 35.40 2 12 0 0 6.924 0.7183E+03 0.2046E+02 35.11 2 14 0 0 5.935 0.3453E+04 0.9587E+02 36.02 2 16 0 0 5.193 0.4229E+03 0.1263E+02 33.48 2 18 0 0 4.616 0.1866E+03 0.6350E+01 29.38 2 20 0 0 4.155 0.5269E+03 0.1581E+02 33.33 2 22 0 0 3.777 0.2008E+04 0.5674E+02 35.39 2 24 0 0 3.462 0.5245E+03 0.2329E+02 22.52 1 26 0 0 3.196 0.2997E+03 0.1012E+02 29.60 2 30 0 0 2.770 0.1545E+03 0.6463E+01 23.91 2 32 0 0 2.597 0.5065E+01 0.2344E+01 2.16 2 34 0 0 2.444 0.7128E+02 0.4502E+01 15.83 2 36 0 0 2.308 0.2603E+02 0.3374E+01 7.72 2 38 0 0 2.187 0.2002E+01 0.2978E+01 0.67 2 40 0 0 2.077 -0.6130E+00 0.2964E+01 -0.21 2 42 0 0 1.978 -0.2863E+01 0.2834E+01 -1.01 2 44 0 0 1.888 -0.4035E+00 0.2747E+01 -0.15 2 46 0 0 1.806 -0.1424E+01 0.2728E+01 -0.52 2 48 0 0 1.731 0.3452E+01 0.2692E+01 1.28 2 50 0 0 1.662 0.4299E+01 0.2979E+01 1.44 2 52 0 0 1.598 0.2711E+00 0.2880E+01 0.09 2 56 0 0 1.484 0.5983E+01 0.3291E+01 1.82 2 58 0 0 1.433 -0.5126E-01 0.3217E+01 -0.02 2 COMPLETENESS AND QUALITY OF DATA SET ------------------------------------ R-FACTOR observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) expected = expected R-FACTOR derived from Sigma(I) COMPARED = number of reflections used for calculating R-FACTOR I/SIGMA = mean of intensity/Sigma(I) of unique reflections (after merging symmetry-related observations) Sigma(I) = standard deviation of reflection intensity I estimated from sample statistics R-meas = redundancy independent R-factor (intensities) Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. CC(1/2) = percentage of correlation between intensities from random half-datasets. Correlation significant at the 0.1% level is marked by an asterisk. Karplus & Diederichs (2012), Science 336, 1030-33 Anomal = percentage of correlation between random half-sets Corr of anomalous intensity differences. Correlation significant at the 0.1% level is marked. SigAno = mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-) are structure factor estimates obtained from the merged intensity observations in each parity class. Nano = Number of unique reflections used to calculate Anomal_Corr & SigAno. At least two observations for each (+ and -) parity are required. NOTE: Friedel pairs are treated as different reflections. SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 3.58 18359 5288 5323 99.3% 3.0% 2.9% 18303 37.16 3.5% 99.8* 6 0.902 2317 2.54 35133 9646 9660 99.9% 4.7% 4.3% 35115 21.97 5.5% 99.8* 1 0.876 4525 2.07 42290 12434 12493 99.5% 15.0% 14.5% 42005 7.40 17.9% 98.2* 3 0.839 5684 1.79 53673 14816 14835 99.9% 55.8% 55.6% 53609 2.01 65.7% 86.4* 0 0.730 7070 1.60 55656 16747 16793 99.7% 210.8% 219.1% 55129 0.47 251.6% 31.1* 1 0.618 7608 1.47 62480 18508 18558 99.7% 563.3% 586.7% 62073 0.13 671.3% 3.8 1 0.561 8594 1.36 43813 18257 20154 90.6% 1078.0% 1147.4% 40658 0.03 1366.0% 2.1 0 0.520 5951 1.27 20656 12854 21649 59.4% 1335.7% 1428.9% 14898 0.02 1846.6% 1.6 1 0.517 2128 1.20 6358 4758 23061 20.6% 1206.0% 1267.9% 3122 0.04 1685.8% 0.6 2 0.511 265 total 338418 113308 142526 79.5% 8.1% 8.1% 324912 4.78 9.7% 99.9* 1 0.676 44142 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 340434 NUMBER OF REJECTED MISFITS 1932 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 338502 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 113340 ****************************************************************************** WILSON STATISTICS OF DATA SET "XDS_ASCII.HKL" ****************************************************************************** Data is divided into resolution shells and a straight line A - 2*B*SS is fitted to log, where RES = mean resolution (Angstrom) in shell SS = mean of (sin(THETA)/LAMBDA)**2 in shell = mean reflection intensity in shell BO = (A - log)/(2*SS) # = number of reflections in resolution shell WILSON LINE (using all data) : A= 5.127 B= 25.945 CORRELATION= 0.94 # RES SS log() BO 1018 6.741 0.006 2.8597E+02 5.656 -48.1 1709 4.198 0.014 2.7098E+02 5.602 -16.7 2169 3.279 0.023 1.3700E+02 4.920 4.4 2540 2.779 0.032 4.4738E+01 3.801 20.5 2866 2.454 0.042 1.9132E+01 2.951 26.2 3145 2.221 0.051 1.1611E+01 2.452 26.4 3437 2.043 0.060 5.5032E+00 1.705 28.6 3654 1.903 0.069 2.2512E+00 0.811 31.2 3900 1.788 0.078 1.0655E+00 0.063 32.4 4112 1.691 0.087 6.4012E-01 -0.446 31.9 4297 1.609 0.097 3.5516E-01 -1.035 31.9 4507 1.537 0.106 2.7114E-01 -1.305 30.4 4680 1.475 0.115 1.6065E-01 -1.829 30.3 4800 1.419 0.124 1.2354E-01 -2.091 29.1 4533 1.370 0.133 9.1835E-02 -2.388 28.2 3865 1.325 0.142 9.5652E-02 -2.347 26.3 3039 1.285 0.151 1.4286E-01 -1.946 23.3 1965 1.248 0.160 2.9276E-01 -1.228 19.8 743 1.217 0.169 1.2762E-01 -2.059 21.3 HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF CENTRIC DATA AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00) # RES / / / 3**2 15**3 105**4 265 6.741 1.206 1.739 2.322 262 4.198 1.003 0.792 0.540 261 3.279 2.102 6.092 19.268 262 2.779 1.594 2.064 2.335 262 2.454 1.583 2.586 4.031 259 2.221 1.871 3.163 5.019 273 2.043 2.508 5.321 10.145 259 1.903 2.479 4.536 7.323 260 1.788 2.390 4.381 8.869 272 1.691 3.414 4.946 7.597 262 1.609 5.441 6.879 12.845 270 1.537 6.967 3.609 16.867 257 1.475 22.448 40.265 203.054 247 1.419 51.483 38.574 731.505 170 1.325 112.166 262.719 3842.836 133 1.285 52.127 52.089 680.678 79 1.248 13.542 14.535 60.522 4291 overall 18.596 21.841 406.913 HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF ACENTRIC DATA AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00) # RES / / / 2**2 6**3 24**4 753 6.741 1.202 1.504 1.900 1447 4.198 0.972 0.952 0.909 1908 3.279 1.287 2.833 9.632 2278 2.779 1.088 1.339 1.792 2604 2.454 1.159 1.536 2.159 2886 2.221 1.289 2.030 3.662 3164 2.043 1.359 2.233 3.900 3395 1.903 1.421 2.125 3.325 3640 1.788 1.868 3.370 6.703 3840 1.691 2.412 4.814 13.629 4035 1.609 4.018 5.465 13.953 4237 1.537 6.407 7.685 25.989 4423 1.475 18.048 19.778 185.259 4553 1.419 45.194 66.030 1248.903 4326 1.370 114.271 169.505 7447.816 3695 1.325 125.209 136.805 9119.647 2906 1.285 73.934 112.461 3326.263 1886 1.248 139.079 19852.553 2564185.348 712 1.217 141.547 198.773 12035.509 56688 overall 33.570 699.577 86914.676 ======= CUMULATIVE INTENSITY DISTRIBUTION ======= DEFINITIONS: = mean reflection intensity Na(Z)exp = expected number of acentric reflections with I <= Z* Na(Z)obs = observed number of acentric reflections with I <= Z* Nc(Z)exp = expected number of centric reflections with I <= Z* Nc(Z)obs = observed number of centric reflections with I <= Z* Nc(Z)obs/Nc(Z)exp versus resolution and Z (0.1-1.0) # RES 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 265 6.741 1.26 1.26 1.18 1.16 1.12 1.09 1.10 1.12 1.09 1.07 262 4.198 0.92 0.92 0.87 0.93 0.95 0.93 0.91 0.93 0.94 0.95 261 3.279 0.96 1.02 1.05 1.03 1.00 1.00 1.01 1.00 0.98 0.97 262 2.779 0.98 0.95 0.95 0.96 1.00 1.04 1.05 1.03 1.03 1.01 262 2.454 0.91 1.02 1.07 1.02 1.02 1.03 1.03 1.04 1.03 1.05 259 2.221 1.03 1.03 1.05 1.04 1.08 1.06 1.05 1.03 1.04 1.03 273 2.043 1.09 0.96 1.00 1.08 1.03 1.03 1.03 1.04 1.04 1.03 259 1.903 1.31 1.06 1.05 0.98 0.95 0.94 0.94 0.94 0.98 1.01 260 1.788 1.33 1.03 1.00 0.94 0.92 0.90 0.93 0.92 0.92 0.91 272 1.691 1.48 1.08 0.94 0.85 0.83 0.79 0.78 0.77 0.74 0.74 262 1.609 1.40 1.03 0.88 0.81 0.76 0.74 0.72 0.71 0.73 0.72 270 1.537 1.54 1.11 0.95 0.88 0.82 0.77 0.73 0.70 0.69 0.68 257 1.475 1.80 1.32 1.10 0.99 0.90 0.84 0.80 0.76 0.75 0.73 247 1.419 1.94 1.39 1.16 1.03 0.94 0.87 0.82 0.79 0.75 0.72 170 1.325 1.78 1.31 1.12 1.01 0.92 0.85 0.80 0.77 0.73 0.71 133 1.285 1.76 1.30 1.08 0.99 0.91 0.84 0.79 0.77 0.73 0.71 79 1.248 1.83 1.32 1.12 0.99 1.00 0.92 0.91 0.87 0.83 0.85 4291 overall 1.25 1.04 0.97 0.92 0.90 0.87 0.86 0.85 0.84 0.84 Na(Z)obs/Na(Z)exp versus resolution and Z (0.1-1.0) # RES 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 753 6.741 1.14 1.16 1.09 1.10 1.09 1.07 1.03 1.08 1.04 1.05 1447 4.198 0.97 0.96 1.00 1.04 1.02 0.99 1.00 1.02 1.02 1.02 1908 3.279 1.10 1.13 1.15 1.16 1.16 1.14 1.12 1.09 1.08 1.07 2278 2.779 1.14 1.15 1.13 1.11 1.10 1.08 1.07 1.07 1.06 1.05 2604 2.454 1.15 1.14 1.10 1.09 1.09 1.08 1.07 1.07 1.07 1.07 2886 2.221 1.41 1.29 1.28 1.23 1.19 1.17 1.14 1.11 1.09 1.08 3164 2.043 1.66 1.38 1.27 1.25 1.22 1.19 1.16 1.13 1.11 1.09 3395 1.903 2.30 1.55 1.31 1.23 1.16 1.13 1.10 1.08 1.06 1.04 3640 1.788 2.95 1.79 1.40 1.22 1.12 1.06 1.03 1.01 0.99 0.98 3840 1.691 3.43 1.94 1.45 1.22 1.10 1.01 0.97 0.93 0.92 0.91 4035 1.609 4.05 2.20 1.60 1.31 1.14 1.03 0.95 0.90 0.86 0.84 4237 1.537 4.21 2.27 1.64 1.33 1.14 1.02 0.94 0.88 0.83 0.80 4423 1.475 4.70 2.51 1.78 1.42 1.20 1.07 0.97 0.90 0.85 0.80 4553 1.419 4.96 2.63 1.85 1.47 1.24 1.09 0.99 0.91 0.85 0.81 4326 1.370 5.02 2.65 1.86 1.47 1.24 1.09 0.98 0.90 0.84 0.79 3695 1.325 5.14 2.70 1.90 1.50 1.26 1.10 1.00 0.91 0.85 0.80 2906 1.285 4.92 2.59 1.83 1.45 1.23 1.08 0.97 0.90 0.84 0.80 1886 1.248 5.09 2.71 1.92 1.53 1.30 1.15 1.04 0.96 0.90 0.85 712 1.217 4.97 2.63 1.84 1.47 1.24 1.09 0.98 0.91 0.85 0.80 56688 overall 3.47 2.03 1.55 1.32 1.18 1.08 1.02 0.97 0.94 0.91 List of 500 reflections *NOT* obeying Wilson distribution (Z> 10.0) h k l RES Z Intensity Sigma 9 71 16 1.26 559.49 0.3276E+03 0.1584E+02 "alien" 5 37 40 1.26 366.61 0.2147E+03 0.1190E+02 "alien" 4 6 45 1.28 70.89 0.2025E+02 0.6040E+01 "alien" 32 62 4 1.33 70.11 0.1341E+02 0.5294E+01 "alien" 41 49 11 1.37 66.15 0.1215E+02 0.3874E+01 "alien" 16 2 47 1.20 59.38 0.1516E+02 0.5993E+01 "alien" 53 13 22 1.33 57.66 0.1103E+02 0.4140E+01 "alien" 37 25 31 1.35 57.35 0.1053E+02 0.3992E+01 "alien" 55 33 8 1.32 56.04 0.1072E+02 0.4033E+01 "alien" 10 78 9 1.21 55.68 0.1421E+02 0.5438E+01 "alien" 20 66 1 1.38 55.67 0.1022E+02 0.3419E+01 "alien" 53 39 3 1.32 55.63 0.1064E+02 0.4026E+01 "alien" 11 77 7 1.23 55.51 0.1417E+02 0.4229E+01 "alien" 32 20 33 1.39 54.95 0.1009E+02 0.4839E+01 "alien" 47 45 6 1.35 54.84 0.1007E+02 0.5715E+01 "alien" 18 16 43 1.27 53.88 0.1539E+02 0.5925E+01 "alien" 42 52 12 1.31 53.86 0.1030E+02 0.5618E+01 "alien" 40 20 32 1.31 52.98 0.1013E+02 0.5731E+01 "alien" 50 12 24 1.35 52.38 0.9620E+01 0.4150E+01 "alien" 25 63 9 1.36 52.21 0.9590E+01 0.3680E+01 "alien" 57 7 17 1.33 51.66 0.9883E+01 0.2964E+01 "alien" 26 12 43 1.23 50.48 0.1288E+02 0.4232E+01 "alien" 27 63 13 1.31 49.79 0.9525E+01 0.3847E+01 "alien" 36 26 30 1.38 49.48 0.9089E+01 0.3826E+01 "alien" 61 1 3 1.36 49.42 0.9077E+01 0.5251E+01 "alien" 3 3 44 1.31 49.07 0.9388E+01 0.3785E+01 "alien" 9 27 39 1.36 48.99 0.8998E+01 0.3865E+01 "alien" 1 55 35 1.21 48.87 0.1247E+02 0.5774E+01 "alien" 55 9 21 1.32 48.65 0.9306E+01 0.4223E+01 "alien" 55 3 12 1.44 48.62 0.1201E+02 0.3988E+01 "alien" 46 34 18 1.38 48.32 0.8875E+01 0.2782E+01 "alien" 45 29 22 1.38 48.25 0.8863E+01 0.2725E+01 "alien" 54 14 21 1.32 48.19 0.9219E+01 0.4197E+01 "alien" 26 30 33 1.39 47.96 0.8808E+01 0.3691E+01 "alien" 54 32 12 1.32 47.91 0.9165E+01 0.3888E+01 "alien" 64 4 8 1.28 47.73 0.1364E+02 0.6073E+01 "alien" 59 11 13 1.33 47.72 0.9129E+01 0.4349E+01 "alien" 56 2 20 1.32 47.70 0.9125E+01 0.3101E+01 "alien" 34 54 15 1.35 47.64 0.8750E+01 0.3619E+01 "alien" 29 35 31 1.36 47.33 0.8692E+01 0.3795E+01 "alien" 24 24 37 1.35 47.11 0.9012E+01 0.3920E+01 "alien" 29 19 36 1.35 47.09 0.8648E+01 0.3645E+01 "alien" 18 2 40 1.38 45.90 0.8430E+01 0.3622E+01 "alien" 18 26 39 1.32 45.76 0.8753E+01 0.5205E+01 "alien" 35 15 34 1.35 45.51 0.8359E+01 0.3451E+01 "alien" 4 16 43 1.31 45.50 0.8704E+01 0.3954E+01 "alien" 46 44 6 1.38 45.45 0.8348E+01 0.3802E+01 "alien" 21 75 2 1.23 45.41 0.1159E+02 0.6394E+01 "alien" 50 42 4 1.34 45.41 0.8686E+01 0.3971E+01 "alien" 23 67 7 1.32 45.37 0.8679E+01 0.3637E+01 "alien" 20 16 40 1.33 45.33 0.8672E+01 0.3902E+01 "alien" 26 64 9 1.34 45.09 0.8626E+01 0.3701E+01 "alien" 24 58 16 1.39 45.08 0.8279E+01 0.3748E+01 "alien" 56 8 16 1.36 44.85 0.8238E+01 0.2870E+01 "alien" 7 55 31 1.27 44.66 0.1276E+02 0.5845E+01 "alien" 27 49 24 1.37 44.45 0.8164E+01 0.4026E+01 "alien" 35 49 21 1.33 44.34 0.8482E+01 0.4086E+01 "alien" 18 64 17 1.32 44.07 0.8430E+01 0.4878E+01 "alien" 1 63 30 1.20 43.78 0.1117E+02 0.6565E+01 "alien" 32 36 29 1.36 43.75 0.8035E+01 0.3992E+01 "alien" 33 53 17 1.36 43.73 0.8032E+01 0.3770E+01 "alien" 64 6 15 1.23 43.70 0.1115E+02 0.6364E+01 "alien" 66 14 7 1.22 43.69 0.1115E+02 0.4546E+01 "alien" 36 56 13 1.32 43.58 0.8336E+01 0.3846E+01 "alien" 57 7 13 1.38 43.52 0.7994E+01 0.3984E+01 "alien" 54 38 5 1.31 43.12 0.8249E+01 0.4081E+01 "alien" 42 24 28 1.35 43.09 0.7915E+01 0.5166E+01 "alien" 15 67 4 1.39 42.97 0.7893E+01 0.3423E+01 "alien" 55 27 13 1.33 42.97 0.8220E+01 0.2690E+01 "alien" 62 8 11 1.29 42.60 0.1217E+02 0.4189E+01 "alien" 37 41 26 1.31 42.59 0.8147E+01 0.3963E+01 "alien" 20 30 36 1.36 42.32 0.7773E+01 0.3801E+01 "alien" 60 18 4 1.34 42.14 0.8061E+01 0.3957E+01 "alien" 18 70 11 1.28 42.11 0.1203E+02 0.4028E+01 "alien" 44 52 18 1.23 42.09 0.1074E+02 0.5789E+01 "alien" 30 36 32 1.32 42.06 0.8046E+01 0.4043E+01 "alien" 22 10 39 1.37 41.98 0.7711E+01 0.2446E+01 "alien" 4 68 24 1.22 41.86 0.1068E+02 0.5961E+01 "alien" 55 11 20 1.32 41.83 0.8003E+01 0.3999E+01 "alien" 34 50 18 1.37 41.82 0.7681E+01 0.3638E+01 "alien" 34 50 21 1.33 41.82 0.8000E+01 0.4025E+01 "alien" 50 14 24 1.34 41.67 0.7971E+01 0.4180E+01 "alien" 22 64 12 1.35 41.58 0.7638E+01 0.3564E+01 "alien" 59 27 8 1.29 41.42 0.1184E+02 0.4181E+01 "alien" 27 35 31 1.38 41.37 0.7599E+01 0.3816E+01 "alien" 35 55 9 1.38 41.36 0.7597E+01 0.3417E+01 "alien" 48 10 26 1.35 41.34 0.7593E+01 0.4287E+01 "alien" 46 26 24 1.35 41.30 0.7585E+01 0.3898E+01 "alien" 51 25 20 1.33 41.29 0.7899E+01 0.4142E+01 "alien" 47 7 27 1.36 41.08 0.7544E+01 0.6037E+01 "alien" 30 26 35 1.33 40.74 0.7794E+01 0.3726E+01 "alien" 14 56 25 1.35 40.73 0.7482E+01 0.3561E+01 "alien" 13 25 41 1.30 40.68 0.1162E+02 0.4211E+01 "alien" 32 66 15 1.21 40.35 0.1030E+02 0.5371E+01 "alien" 43 49 12 1.33 40.32 0.7714E+01 0.3599E+01 "alien" 38 16 34 1.31 40.30 0.7710E+01 0.5237E+01 "alien" 31 59 8 1.37 40.14 0.7373E+01 0.3410E+01 "alien" 29 15 37 1.34 39.98 0.7648E+01 0.3602E+01 "alien" 57 21 5 1.38 39.94 0.7337E+01 0.3371E+01 "alien" 18 64 15 1.35 39.94 0.7336E+01 0.3650E+01 "alien" 49 5 26 1.35 39.91 0.7634E+01 0.5680E+01 "alien" 43 29 27 1.32 39.86 0.7626E+01 0.3905E+01 "alien" 20 64 16 1.32 39.79 0.7611E+01 0.3698E+01 "alien" 24 22 39 1.30 39.76 0.7606E+01 0.4078E+01 "alien" 14 6 46 1.23 39.54 0.1009E+02 0.4013E+01 "alien" 34 58 4 1.37 39.42 0.7240E+01 0.3379E+01 "alien" 44 12 28 1.37 39.32 0.7223E+01 0.4132E+01 "alien" 64 6 9 1.27 39.32 0.1123E+02 0.4472E+01 "alien" 20 64 13 1.35 39.23 0.7206E+01 0.3861E+01 "alien" 62 4 10 1.30 39.11 0.7481E+01 0.3619E+01 "alien" 43 49 10 1.34 39.08 0.7477E+01 0.4671E+01 "alien" 41 49 17 1.31 38.91 0.7444E+01 0.4077E+01 "alien" 28 44 27 1.36 38.81 0.7129E+01 0.5014E+01 "alien" 20 26 37 1.36 38.79 0.7125E+01 0.3636E+01 "alien" 57 1 18 1.33 38.79 0.7421E+01 0.3050E+01 "alien" 8 66 12 1.39 38.78 0.7123E+01 0.3475E+01 "alien" 62 10 11 1.29 38.55 0.1102E+02 0.4308E+01 "alien" 33 13 36 1.33 38.40 0.7346E+01 0.4613E+01 "alien" 9 55 29 1.31 38.36 0.7338E+01 0.3657E+01 "alien" 61 15 5 1.32 38.22 0.7311E+01 0.3328E+01 "alien" 36 18 34 1.33 38.17 0.7302E+01 0.5452E+01 "alien" 8 4 43 1.33 38.14 0.7297E+01 0.2621E+01 "alien" 52 18 20 1.35 38.07 0.6992E+01 0.4115E+01 "alien" 24 62 10 1.38 38.05 0.6989E+01 0.3486E+01 "alien" 3 73 4 1.32 37.98 0.7265E+01 0.3506E+01 "alien" 47 43 1 1.39 37.92 0.6965E+01 0.2845E+01 "alien" 16 58 21 1.38 37.83 0.6949E+01 0.2641E+01 "alien" 15 29 38 1.35 37.70 0.7212E+01 0.4956E+01 "alien" 24 56 20 1.36 37.63 0.6911E+01 0.3678E+01 "alien" 37 47 21 1.33 37.62 0.7198E+01 0.4089E+01 "alien" 50 14 25 1.33 37.50 0.7175E+01 0.4274E+01 "alien" 41 49 3 1.41 37.49 0.9263E+01 0.3763E+01 "alien" 33 33 29 1.38 37.48 0.6883E+01 0.2678E+01 "alien" 51 5 23 1.36 37.44 0.6876E+01 0.2884E+01 "alien" 58 20 6 1.36 37.42 0.6873E+01 0.2780E+01 "alien" 43 35 30 1.22 37.39 0.9544E+01 0.6493E+01 "alien" 36 48 19 1.36 37.38 0.6866E+01 0.3822E+01 "alien" 47 33 18 1.37 37.36 0.6862E+01 0.2688E+01 "alien" 50 18 25 1.31 37.22 0.7120E+01 0.4321E+01 "alien" 55 7 22 1.30 37.10 0.7097E+01 0.4076E+01 "alien" 39 13 32 1.36 37.08 0.6811E+01 0.3486E+01 "alien" 3 57 22 1.43 37.08 0.9161E+01 0.3449E+01 "alien" 63 9 2 1.31 37.06 0.7090E+01 0.5745E+01 "alien" 26 56 19 1.36 37.01 0.6798E+01 0.3670E+01 "alien" 51 41 14 1.28 37.00 0.1057E+02 0.6067E+01 "alien" 22 2 41 1.32 36.96 0.7070E+01 0.3650E+01 "alien" 28 62 3 1.38 36.86 0.6770E+01 0.3447E+01 "alien" 31 67 14 1.22 36.64 0.9353E+01 0.3974E+01 "alien" 35 31 32 1.31 36.54 0.6991E+01 0.4088E+01 "alien" 17 69 7 1.33 36.50 0.6982E+01 0.3508E+01 "alien" 13 79 4 1.20 36.48 0.9312E+01 0.5220E+01 "alien" 15 3 47 1.20 36.48 0.9311E+01 0.5342E+01 "alien" 23 69 9 1.28 36.46 0.1042E+02 0.3980E+01 "alien" 40 38 22 1.37 36.30 0.6667E+01 0.2601E+01 "alien" 21 27 36 1.38 36.28 0.6664E+01 0.3823E+01 "alien" 25 19 38 1.34 36.15 0.6915E+01 0.3585E+01 "alien" 61 9 3 1.35 36.13 0.6636E+01 0.3818E+01 "alien" 42 44 23 1.27 36.12 0.1032E+02 0.4595E+01 "alien" 3 69 24 1.21 36.10 0.9214E+01 0.5448E+01 "alien" 28 30 32 1.39 36.10 0.8919E+01 0.3883E+01 "alien" 56 24 10 1.35 36.08 0.6628E+01 0.4080E+01 "alien" 48 22 22 1.37 36.02 0.6615E+01 0.2693E+01 "alien" 42 34 27 1.30 35.99 0.1028E+02 0.4224E+01 "alien" 46 18 27 1.34 35.92 0.6872E+01 0.4266E+01 "alien" 39 29 31 1.30 35.84 0.1024E+02 0.4259E+01 "alien" 57 21 9 1.36 35.82 0.6579E+01 0.2704E+01 "alien" 38 48 23 1.28 35.78 0.1022E+02 0.4361E+01 "alien" 62 10 6 1.32 35.74 0.6837E+01 0.3995E+01 "alien" 42 38 20 1.38 35.67 0.6552E+01 0.2610E+01 "alien" 28 56 18 1.35 35.65 0.6547E+01 0.3703E+01 "alien" 58 4 12 1.37 35.63 0.6543E+01 0.4042E+01 "alien" 51 7 24 1.34 35.59 0.6809E+01 0.4338E+01 "alien" 13 21 40 1.35 35.58 0.6535E+01 0.2553E+01 "alien" 14 16 41 1.34 35.48 0.6788E+01 0.3654E+01 "alien" 30 64 5 1.32 35.44 0.6780E+01 0.3546E+01 "alien" 55 9 23 1.29 35.44 0.1012E+02 0.4281E+01 "alien" 20 68 8 1.32 35.41 0.6775E+01 0.3575E+01 "alien" 52 6 22 1.36 35.39 0.6501E+01 0.3380E+01 "alien" 33 55 17 1.33 35.39 0.6770E+01 0.3717E+01 "alien" 8 20 39 1.41 35.35 0.8736E+01 0.2691E+01 "alien" 15 69 5 1.35 35.33 0.6489E+01 0.2536E+01 "alien" 8 14 42 1.34 35.31 0.6754E+01 0.2702E+01 "alien" 45 41 18 1.33 35.29 0.6750E+01 0.2679E+01 "alien" 30 32 32 1.36 35.18 0.6462E+01 0.3796E+01 "alien" 57 19 6 1.39 35.17 0.6459E+01 0.2681E+01 "alien" 22 56 19 1.40 35.11 0.8675E+01 0.3685E+01 "alien" 54 30 14 1.32 35.06 0.6706E+01 0.2810E+01 "alien" 24 30 35 1.36 35.05 0.6437E+01 0.3630E+01 "alien" 43 43 12 1.40 34.88 0.8618E+01 0.3080E+01 "alien" 4 2 44 1.31 34.84 0.6665E+01 0.3077E+01 "alien" 26 8 39 1.34 34.73 0.6644E+01 0.3546E+01 "alien" 50 42 11 1.31 34.71 0.6640E+01 0.3818E+01 "alien" 23 67 8 1.32 34.60 0.6620E+01 0.3752E+01 "alien" 55 7 21 1.32 34.56 0.6612E+01 0.4102E+01 "alien" 31 13 35 1.38 34.50 0.6336E+01 0.3333E+01 "alien" 30 4 37 1.36 34.48 0.6334E+01 0.3150E+01 "alien" 31 9 35 1.40 34.48 0.8520E+01 0.3386E+01 "alien" 20 36 33 1.39 34.46 0.6330E+01 0.3452E+01 "alien" 64 6 18 1.20 34.42 0.8786E+01 0.6443E+01 "alien" 26 54 18 1.41 34.41 0.8502E+01 0.3515E+01 "alien" 5 71 10 1.32 34.38 0.6577E+01 0.2422E+01 "alien" 1 51 37 1.21 34.35 0.8767E+01 0.5371E+01 "alien" 55 27 4 1.39 34.34 0.6307E+01 0.2734E+01 "alien" 2 48 38 1.22 34.33 0.8761E+01 0.5395E+01 "alien" 56 14 12 1.39 34.30 0.6300E+01 0.2116E+01 "alien" 14 24 40 1.33 34.29 0.6560E+01 0.3400E+01 "alien" 33 9 36 1.35 34.28 0.6557E+01 0.3383E+01 "alien" 4 10 43 1.33 34.27 0.6557E+01 0.2854E+01 "alien" 44 4 28 1.39 34.21 0.6283E+01 0.3840E+01 "alien" 55 23 20 1.28 34.16 0.9759E+01 0.4354E+01 "alien" 21 45 28 1.40 34.12 0.8430E+01 0.5574E+01 "alien" 42 42 22 1.30 34.10 0.6523E+01 0.2897E+01 "alien" 61 13 15 1.27 34.10 0.9742E+01 0.6100E+01 "alien" 31 21 34 1.37 34.10 0.6262E+01 0.3263E+01 "alien" 5 31 44 1.21 34.06 0.8693E+01 0.5825E+01 "alien" 57 15 14 1.34 34.04 0.6512E+01 0.3951E+01 "alien" 24 68 4 1.31 34.00 0.6503E+01 0.3588E+01 "alien" 2 12 44 1.30 33.96 0.9702E+01 0.3998E+01 "alien" 28 34 33 1.33 33.90 0.6485E+01 0.3906E+01 "alien" 32 34 29 1.38 33.89 0.6225E+01 0.3195E+01 "alien" 52 24 1 1.49 33.88 0.1088E+02 0.5480E+01 "alien" 28 14 37 1.36 33.86 0.6220E+01 0.3468E+01 "alien" 8 64 17 1.37 33.86 0.6218E+01 0.3478E+01 "alien" 3 9 43 1.34 33.79 0.6464E+01 0.2639E+01 "alien" 33 51 22 1.31 33.75 0.6456E+01 0.4060E+01 "alien" 9 17 42 1.33 33.72 0.6451E+01 0.3702E+01 "alien" 7 59 22 1.38 33.72 0.6193E+01 0.2346E+01 "alien" 26 58 14 1.39 33.64 0.6179E+01 0.3358E+01 "alien" 4 24 40 1.36 33.59 0.6170E+01 0.2565E+01 "alien" 57 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0.4286E+01 "alien" 7 73 8 1.30 27.12 0.7750E+01 0.3611E+01 "alien" 43 15 29 1.36 27.12 0.4982E+01 0.4922E+01 "alien" 33 15 33 1.41 27.10 0.6696E+01 0.3454E+01 "alien" 63 19 3 1.27 27.10 0.7742E+01 0.4370E+01 "alien" 19 33 35 1.37 27.09 0.4975E+01 0.3648E+01 "alien" 48 24 24 1.33 27.09 0.5182E+01 0.3292E+01 "alien" 65 17 9 1.22 27.06 0.6908E+01 0.4331E+01 "alien" 1 5 43 1.34 27.06 0.5177E+01 0.2303E+01 "alien" 48 32 23 1.29 27.03 0.7722E+01 0.2878E+01 "alien" 35 17 32 1.40 27.01 0.6673E+01 0.3481E+01 "alien" 9 71 9 1.32 27.00 0.5165E+01 0.3349E+01 "alien" 56 8 14 1.39 26.98 0.4956E+01 0.3867E+01 "alien" 25 5 38 1.38 26.98 0.4956E+01 0.3419E+01 "alien" 58 24 5 1.34 26.96 0.5158E+01 0.2805E+01 "alien" 25 65 10 1.32 26.95 0.5155E+01 0.3675E+01 "alien" 53 35 8 1.34 26.90 0.5145E+01 0.3833E+01 "alien" 29 11 36 1.39 26.90 0.4940E+01 0.3309E+01 "alien" 6 48 31 1.36 26.89 0.4938E+01 0.2278E+01 "alien" 53 25 20 1.30 26.87 0.7678E+01 0.4464E+01 "alien" 53 25 13 1.38 26.86 0.4934E+01 0.2115E+01 "alien" 29 19 37 1.33 26.85 0.5137E+01 0.3660E+01 "alien" 7 45 36 1.28 26.85 0.7672E+01 0.3001E+01 "alien" 55 17 16 1.35 26.82 0.4927E+01 0.2747E+01 "alien" 43 47 5 1.40 26.82 0.6627E+01 0.3744E+01 "alien" 51 27 23 1.28 26.81 0.7660E+01 0.3451E+01 "alien" 37 31 31 1.31 26.81 0.5128E+01 0.3939E+01 "alien" 27 63 10 1.34 26.79 0.5126E+01 0.3598E+01 "alien" 7 29 42 1.27 26.79 0.7653E+01 0.3814E+01 "alien" 38 54 9 1.36 26.78 0.4919E+01 0.3670E+01 "alien" 9 71 11 1.31 26.78 0.5123E+01 0.3577E+01 "alien" 3 73 18 1.22 26.76 0.6829E+01 0.3797E+01 "alien" 5 25 40 1.35 26.74 0.4912E+01 0.2539E+01 "alien" 50 6 23 1.38 26.74 0.4911E+01 0.2963E+01 "alien" 52 34 11 1.35 26.72 0.4908E+01 0.3709E+01 "alien" 45 11 26 1.40 26.72 0.6601E+01 0.4021E+01 "alien" 26 62 10 1.36 26.71 0.4905E+01 0.3521E+01 "alien" 8 68 19 1.28 26.70 0.7627E+01 0.3539E+01 "alien" 26 60 17 1.33 26.69 0.5107E+01 0.3709E+01 "alien" 29 59 17 1.31 26.69 0.5105E+01 0.3660E+01 "alien" 58 10 4 1.41 26.67 0.6590E+01 0.2917E+01 "alien" 56 18 17 1.32 26.65 0.5099E+01 0.3994E+01 "alien" 63 7 17 1.23 26.65 0.6802E+01 0.4390E+01 "alien" 47 43 6 1.38 26.64 0.4892E+01 0.3663E+01 "alien" 41 31 26 1.35 26.63 0.4891E+01 0.2744E+01 "alien" 29 67 6 1.28 26.62 0.7606E+01 0.5197E+01 "alien" 48 12 26 1.35 26.61 0.4887E+01 0.4200E+01 "alien" 38 32 31 1.29 26.60 0.7599E+01 0.4059E+01 "alien" 12 72 12 1.27 26.58 0.7595E+01 0.3660E+01 "alien" 61 33 5 1.23 26.58 0.6784E+01 0.6415E+01 "alien" 39 47 15 1.38 26.57 0.4881E+01 0.3821E+01 "alien" List of 500 reflections *NOT* obeying Wilson distribution (sorted by resolution) Ice rings could occur at (Angstrom): 3.897,3.669,3.441, 2.671,2.249,2.072, 1.948,1.918,1.883,1.721 h k l RES Z Intensity Sigma 31 69 13 1.20 28.15 0.7184E+01 0.5097E+01 13 79 4 1.20 36.48 0.9312E+01 0.5220E+01 16 2 47 1.20 59.38 0.1516E+02 0.5993E+01 56 30 22 1.20 29.51 0.7533E+01 0.5763E+01 64 6 18 1.20 34.42 0.8786E+01 0.6443E+01 1 63 30 1.20 43.78 0.1117E+02 0.6565E+01 15 3 47 1.20 36.48 0.9311E+01 0.5342E+01 45 51 20 1.20 27.41 0.6997E+01 0.4452E+01 10 78 9 1.21 55.68 0.1421E+02 0.5438E+01 1 55 35 1.21 48.87 0.1247E+02 0.5774E+01 1 51 37 1.21 34.35 0.8767E+01 0.5371E+01 3 71 22 1.21 31.19 0.7961E+01 0.3815E+01 5 31 44 1.21 34.06 0.8693E+01 0.5825E+01 3 41 41 1.21 28.87 0.7368E+01 0.5713E+01 3 69 24 1.21 36.10 0.9214E+01 0.5448E+01 32 66 15 1.21 40.35 0.1030E+02 0.5371E+01 64 28 3 1.21 27.87 0.7115E+01 0.4367E+01 59 33 14 1.21 32.66 0.8336E+01 0.5639E+01 56 36 17 1.21 32.66 0.8337E+01 0.4090E+01 31 67 14 1.22 36.64 0.9353E+01 0.3974E+01 2 48 38 1.22 34.33 0.8761E+01 0.5395E+01 4 34 43 1.22 30.82 0.7867E+01 0.3912E+01 46 48 20 1.22 31.68 0.8086E+01 0.4226E+01 66 10 10 1.22 27.89 0.7118E+01 0.4195E+01 9 23 45 1.22 29.88 0.7628E+01 0.5640E+01 1 71 21 1.22 32.34 0.8254E+01 0.4032E+01 57 25 21 1.22 27.15 0.6930E+01 0.4286E+01 4 68 24 1.22 41.86 0.1068E+02 0.5961E+01 65 17 9 1.22 27.06 0.6908E+01 0.4331E+01 3 73 18 1.22 26.76 0.6829E+01 0.3797E+01 43 35 30 1.22 37.39 0.9544E+01 0.6493E+01 66 14 7 1.22 43.69 0.1115E+02 0.4546E+01 63 7 17 1.23 26.65 0.6802E+01 0.4390E+01 6 72 19 1.23 32.44 0.8280E+01 0.5609E+01 44 52 18 1.23 42.09 0.1074E+02 0.5789E+01 21 75 2 1.23 45.41 0.1159E+02 0.6394E+01 11 77 7 1.23 55.51 0.1417E+02 0.4229E+01 64 6 15 1.23 43.70 0.1115E+02 0.6364E+01 26 12 43 1.23 50.48 0.1288E+02 0.4232E+01 61 33 5 1.23 26.58 0.6784E+01 0.6415E+01 14 6 46 1.23 39.54 0.1009E+02 0.4013E+01 5 37 40 1.26 366.61 0.2147E+03 0.1190E+02 9 71 16 1.26 559.49 0.3276E+03 0.1584E+02 11 17 44 1.27 27.18 0.7766E+01 0.3832E+01 18 16 43 1.27 53.88 0.1539E+02 0.5925E+01 61 13 15 1.27 34.10 0.9742E+01 0.6100E+01 7 29 42 1.27 26.79 0.7653E+01 0.3814E+01 64 6 9 1.27 39.32 0.1123E+02 0.4472E+01 57 35 8 1.27 30.71 0.8775E+01 0.4127E+01 61 25 7 1.27 29.38 0.8396E+01 0.3063E+01 42 44 23 1.27 36.12 0.1032E+02 0.4595E+01 9 17 44 1.27 32.73 0.9353E+01 0.3994E+01 34 60 15 1.27 28.65 0.8186E+01 0.4013E+01 20 18 42 1.27 29.35 0.8385E+01 0.3808E+01 12 72 12 1.27 26.58 0.7595E+01 0.3660E+01 39 37 29 1.27 28.19 0.8053E+01 0.4239E+01 7 55 31 1.27 44.66 0.1276E+02 0.5845E+01 63 19 3 1.27 27.10 0.7742E+01 0.4370E+01 64 14 2 1.27 27.69 0.7912E+01 0.4356E+01 51 41 14 1.28 37.00 0.1057E+02 0.6067E+01 64 4 8 1.28 47.73 0.1364E+02 0.6073E+01 55 23 20 1.28 34.16 0.9759E+01 0.4354E+01 38 48 23 1.28 35.78 0.1022E+02 0.4361E+01 51 27 23 1.28 26.81 0.7660E+01 0.3451E+01 29 67 6 1.28 26.62 0.7606E+01 0.5197E+01 24 22 40 1.28 30.03 0.8580E+01 0.4115E+01 14 72 10 1.28 27.82 0.7949E+01 0.3759E+01 8 68 19 1.28 26.70 0.7627E+01 0.3539E+01 4 6 45 1.28 70.89 0.2025E+02 0.6040E+01 7 45 36 1.28 26.85 0.7672E+01 0.3001E+01 23 69 9 1.28 36.46 0.1042E+02 0.3980E+01 59 29 7 1.28 27.93 0.7980E+01 0.4089E+01 18 70 11 1.28 42.11 0.1203E+02 0.4028E+01 33 61 13 1.29 31.19 0.8910E+01 0.4073E+01 38 32 31 1.29 26.60 0.7599E+01 0.4059E+01 55 9 23 1.29 35.44 0.1012E+02 0.4281E+01 9 25 42 1.29 27.82 0.7948E+01 0.3749E+01 54 36 12 1.29 28.87 0.8247E+01 0.3982E+01 62 10 11 1.29 38.55 0.1102E+02 0.4308E+01 59 27 8 1.29 41.42 0.1184E+02 0.4181E+01 28 64 13 1.29 28.40 0.8114E+01 0.3907E+01 48 32 23 1.29 27.03 0.7722E+01 0.2878E+01 62 8 11 1.29 42.60 0.1217E+02 0.4189E+01 39 29 31 1.30 35.84 0.1024E+02 0.4259E+01 42 34 27 1.30 35.99 0.1028E+02 0.4224E+01 7 73 8 1.30 27.12 0.7750E+01 0.3611E+01 58 30 6 1.30 27.19 0.7768E+01 0.3958E+01 22 68 10 1.30 30.91 0.8831E+01 0.3763E+01 53 25 20 1.30 26.87 0.7678E+01 0.4464E+01 38 46 23 1.30 29.91 0.8545E+01 0.4423E+01 2 12 44 1.30 33.96 0.9702E+01 0.3998E+01 62 14 7 1.30 28.21 0.8059E+01 0.4360E+01 13 25 41 1.30 40.68 0.1162E+02 0.4211E+01 18 68 13 1.30 28.08 0.8022E+01 0.3915E+01 37 21 34 1.30 30.13 0.8610E+01 0.3844E+01 35 25 34 1.30 31.19 0.8912E+01 0.3964E+01 62 4 10 1.30 39.11 0.7481E+01 0.3619E+01 24 22 39 1.30 39.76 0.7606E+01 0.4078E+01 53 35 13 1.30 29.36 0.5617E+01 0.3960E+01 42 42 22 1.30 34.10 0.6523E+01 0.2897E+01 4 60 26 1.30 28.07 0.5369E+01 0.2519E+01 57 25 13 1.30 30.73 0.5879E+01 0.3762E+01 20 68 11 1.30 31.30 0.5988E+01 0.3801E+01 55 7 22 1.30 37.10 0.7097E+01 0.4076E+01 23 69 3 1.30 30.74 0.5881E+01 0.3733E+01 52 22 22 1.30 27.68 0.5294E+01 0.4105E+01 37 31 31 1.31 26.81 0.5128E+01 0.3939E+01 42 52 12 1.31 53.86 0.1030E+02 0.5618E+01 30 64 8 1.31 32.05 0.6130E+01 0.3659E+01 3 9 44 1.31 28.28 0.5410E+01 0.3658E+01 50 42 11 1.31 34.71 0.6640E+01 0.3818E+01 9 71 11 1.31 26.78 0.5123E+01 0.3577E+01 41 49 17 1.31 38.91 0.7444E+01 0.4077E+01 20 70 4 1.31 29.65 0.5673E+01 0.3495E+01 53 21 21 1.31 31.02 0.5935E+01 0.4024E+01 9 55 29 1.31 38.36 0.7338E+01 0.3657E+01 35 31 32 1.31 36.54 0.6991E+01 0.4088E+01 6 68 17 1.31 27.26 0.5215E+01 0.2529E+01 63 9 2 1.31 37.06 0.7090E+01 0.5745E+01 10 48 33 1.31 29.08 0.5562E+01 0.3595E+01 33 31 33 1.31 31.75 0.6073E+01 0.4032E+01 9 59 26 1.31 32.90 0.6293E+01 0.3647E+01 61 17 7 1.31 27.59 0.5279E+01 0.4328E+01 45 29 26 1.31 28.54 0.5459E+01 0.3008E+01 56 10 20 1.31 32.95 0.6303E+01 0.4157E+01 54 38 5 1.31 43.12 0.8249E+01 0.4081E+01 20 2 42 1.31 32.68 0.6252E+01 0.2630E+01 44 44 18 1.31 31.16 0.5961E+01 0.3812E+01 39 37 27 1.31 30.02 0.5743E+01 0.4210E+01 55 3 22 1.31 28.43 0.5439E+01 0.4377E+01 50 18 25 1.31 37.22 0.7120E+01 0.4321E+01 61 1 12 1.31 30.18 0.5773E+01 0.2857E+01 24 68 4 1.31 34.00 0.6503E+01 0.3588E+01 9 39 37 1.31 31.36 0.6000E+01 0.3615E+01 44 28 27 1.31 32.19 0.6158E+01 0.3913E+01 42 50 14 1.31 29.63 0.5669E+01 0.3802E+01 38 16 34 1.31 40.30 0.7710E+01 0.5237E+01 4 16 43 1.31 45.50 0.8704E+01 0.3954E+01 27 63 13 1.31 49.79 0.9525E+01 0.3847E+01 33 51 22 1.31 33.75 0.6456E+01 0.4060E+01 29 59 17 1.31 26.69 0.5105E+01 0.3660E+01 40 20 32 1.31 52.98 0.1013E+02 0.5731E+01 17 67 14 1.31 27.38 0.5238E+01 0.3794E+01 4 2 44 1.31 34.84 0.6665E+01 0.3077E+01 37 41 26 1.31 42.59 0.8147E+01 0.3963E+01 3 3 44 1.31 49.07 0.9388E+01 0.3785E+01 41 45 20 1.31 28.73 0.5497E+01 0.3885E+01 11 49 32 1.31 31.49 0.6024E+01 0.5172E+01 62 10 6 1.32 35.74 0.6837E+01 0.3995E+01 55 9 21 1.32 48.65 0.9306E+01 0.4223E+01 29 61 14 1.32 33.23 0.6356E+01 0.3771E+01 51 23 22 1.32 32.52 0.6221E+01 0.3259E+01 56 12 19 1.32 29.53 0.5650E+01 0.4284E+01 41 33 27 1.32 31.21 0.5971E+01 0.3827E+01 54 30 14 1.32 35.06 0.6706E+01 0.2810E+01 10 24 41 1.32 31.49 0.6025E+01 0.3601E+01 52 16 23 1.32 32.86 0.6286E+01 0.4128E+01 19 21 40 1.32 31.79 0.6081E+01 0.3699E+01 30 64 5 1.32 35.44 0.6780E+01 0.3546E+01 56 18 17 1.32 26.65 0.5099E+01 0.3994E+01 3 73 4 1.32 37.98 0.7265E+01 0.3506E+01 23 67 8 1.32 34.60 0.6620E+01 0.3752E+01 55 7 21 1.32 34.56 0.6612E+01 0.4102E+01 43 29 27 1.32 39.86 0.7626E+01 0.3905E+01 54 14 21 1.32 48.19 0.9219E+01 0.4197E+01 54 32 12 1.32 47.91 0.9165E+01 0.3888E+01 17 69 9 1.32 27.88 0.5334E+01 0.3431E+01 9 71 9 1.32 27.00 0.5165E+01 0.3349E+01 56 2 20 1.32 47.70 0.9125E+01 0.3101E+01 55 35 4 1.32 28.84 0.5518E+01 0.4058E+01 53 35 11 1.32 32.37 0.6192E+01 0.3802E+01 30 36 32 1.32 42.06 0.8046E+01 0.4043E+01 55 33 8 1.32 56.04 0.1072E+02 0.4033E+01 52 34 14 1.32 30.84 0.5900E+01 0.2727E+01 52 36 12 1.32 31.60 0.6046E+01 0.3659E+01 36 56 13 1.32 43.58 0.8336E+01 0.3846E+01 22 26 38 1.32 28.81 0.5511E+01 0.3581E+01 35 29 32 1.32 29.92 0.5725E+01 0.3840E+01 18 26 39 1.32 45.76 0.8753E+01 0.5205E+01 53 39 3 1.32 55.63 0.1064E+02 0.4026E+01 33 49 23 1.32 30.52 0.5839E+01 0.3934E+01 5 71 10 1.32 34.38 0.6577E+01 0.2422E+01 61 5 10 1.32 33.47 0.6403E+01 0.3136E+01 20 64 16 1.32 39.79 0.7611E+01 0.3698E+01 25 65 10 1.32 26.95 0.5155E+01 0.3675E+01 22 2 41 1.32 36.96 0.7070E+01 0.3650E+01 20 68 8 1.32 35.41 0.6775E+01 0.3575E+01 54 22 18 1.32 32.41 0.6201E+01 0.3202E+01 61 15 5 1.32 38.22 0.7311E+01 0.3328E+01 23 67 7 1.32 45.37 0.8679E+01 0.3637E+01 55 11 20 1.32 41.83 0.8003E+01 0.3999E+01 18 64 17 1.32 44.07 0.8430E+01 0.4878E+01 21 7 41 1.32 33.34 0.6379E+01 0.3368E+01 45 41 18 1.33 35.29 0.6750E+01 0.2679E+01 50 14 25 1.33 37.50 0.7175E+01 0.4274E+01 53 13 22 1.33 57.66 0.1103E+02 0.4140E+01 26 60 17 1.33 26.69 0.5107E+01 0.3709E+01 29 19 37 1.33 26.85 0.5137E+01 0.3660E+01 9 17 42 1.33 33.72 0.6451E+01 0.3702E+01 59 11 13 1.33 47.72 0.9129E+01 0.4349E+01 30 26 35 1.33 40.74 0.7794E+01 0.3726E+01 23 59 20 1.33 28.09 0.5374E+01 0.3833E+01 57 1 18 1.33 38.79 0.7421E+01 0.3050E+01 42 38 23 1.33 32.21 0.6163E+01 0.2790E+01 43 49 12 1.33 40.32 0.7714E+01 0.3599E+01 48 24 24 1.33 27.09 0.5182E+01 0.3292E+01 33 55 17 1.33 35.39 0.6770E+01 0.3717E+01 36 18 34 1.33 38.17 0.7302E+01 0.5452E+01 38 46 21 1.33 29.12 0.5570E+01 0.3686E+01 14 24 40 1.33 34.29 0.6560E+01 0.3400E+01 55 27 13 1.33 42.97 0.8220E+01 0.2690E+01 34 50 21 1.33 41.82 0.8000E+01 0.4025E+01 37 47 21 1.33 37.62 0.7198E+01 0.4089E+01 35 49 21 1.33 44.34 0.8482E+01 0.4086E+01 36 48 21 1.33 33.01 0.6314E+01 0.4231E+01 55 31 9 1.33 27.31 0.5224E+01 0.3909E+01 17 69 7 1.33 36.50 0.6982E+01 0.3508E+01 28 20 37 1.33 28.76 0.5502E+01 0.3481E+01 4 10 43 1.33 34.27 0.6557E+01 0.2854E+01 32 62 4 1.33 70.11 0.1341E+02 0.5294E+01 61 1 9 1.33 30.23 0.5783E+01 0.5605E+01 51 25 20 1.33 41.29 0.7899E+01 0.4142E+01 48 20 25 1.33 32.08 0.6137E+01 0.3089E+01 37 39 26 1.33 29.97 0.5733E+01 0.2834E+01 57 7 17 1.33 51.66 0.9883E+01 0.2964E+01 49 23 23 1.33 31.39 0.6004E+01 0.2824E+01 50 34 16 1.33 32.93 0.6300E+01 0.3757E+01 20 16 40 1.33 45.33 0.8672E+01 0.3902E+01 33 13 36 1.33 38.40 0.7346E+01 0.4613E+01 8 4 43 1.33 38.14 0.7297E+01 0.2621E+01 28 34 33 1.33 33.90 0.6485E+01 0.3906E+01 51 41 4 1.34 27.23 0.5208E+01 0.3993E+01 38 28 30 1.34 29.47 0.5638E+01 0.3851E+01 60 18 4 1.34 42.14 0.8061E+01 0.3957E+01 30 54 20 1.34 27.38 0.5237E+01 0.3775E+01 3 9 43 1.34 33.79 0.6464E+01 0.2639E+01 33 33 31 1.34 31.28 0.5985E+01 0.3839E+01 57 17 14 1.34 33.52 0.6412E+01 0.4165E+01 53 25 17 1.34 31.76 0.6075E+01 0.4047E+01 26 64 9 1.34 45.09 0.8626E+01 0.3701E+01 60 4 11 1.34 27.20 0.5204E+01 0.3990E+01 25 19 38 1.34 36.15 0.6915E+01 0.3585E+01 27 63 10 1.34 26.79 0.5126E+01 0.3598E+01 1 65 19 1.34 30.37 0.5809E+01 0.2409E+01 46 18 27 1.34 35.92 0.6872E+01 0.4266E+01 49 19 24 1.34 28.35 0.5423E+01 0.3961E+01 13 53 28 1.34 33.51 0.6411E+01 0.3572E+01 26 8 39 1.34 34.73 0.6644E+01 0.3546E+01 40 44 20 1.34 31.55 0.6035E+01 0.2734E+01 59 19 7 1.34 31.23 0.5974E+01 0.2725E+01 34 42 26 1.34 32.06 0.6133E+01 0.2795E+01 54 12 20 1.34 28.42 0.5437E+01 0.3289E+01 53 35 8 1.34 26.90 0.5145E+01 0.3833E+01 61 11 4 1.34 31.28 0.5983E+01 0.3917E+01 39 31 28 1.34 30.44 0.5823E+01 0.3671E+01 14 16 41 1.34 35.48 0.6788E+01 0.3654E+01 58 24 5 1.34 26.96 0.5158E+01 0.2805E+01 8 14 42 1.34 35.31 0.6754E+01 0.2702E+01 45 35 21 1.34 31.69 0.6063E+01 0.2541E+01 50 42 4 1.34 45.41 0.8686E+01 0.3971E+01 34 38 28 1.34 28.86 0.5522E+01 0.3966E+01 32 36 30 1.34 30.78 0.5887E+01 0.3916E+01 50 14 24 1.34 41.67 0.7971E+01 0.4180E+01 49 7 26 1.34 27.67 0.5293E+01 0.5748E+01 44 44 15 1.34 32.88 0.6291E+01 0.3778E+01 43 49 10 1.34 39.08 0.7477E+01 0.4671E+01 42 38 22 1.34 30.50 0.5834E+01 0.2712E+01 51 7 24 1.34 35.59 0.6809E+01 0.4338E+01 35 53 16 1.34 27.72 0.5303E+01 0.3692E+01 29 15 37 1.34 39.98 0.7648E+01 0.3602E+01 1 5 43 1.34 27.06 0.5177E+01 0.2303E+01 57 15 14 1.34 34.04 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0.4927E+01 0.2747E+01 28 56 18 1.35 35.65 0.6547E+01 0.3703E+01 30 32 32 1.36 35.18 0.6462E+01 0.3796E+01 35 47 21 1.36 29.02 0.5330E+01 0.3736E+01 38 54 9 1.36 26.78 0.4919E+01 0.3670E+01 24 30 35 1.36 35.05 0.6437E+01 0.3630E+01 35 53 15 1.36 30.62 0.5623E+01 0.3684E+01 39 53 9 1.36 33.52 0.6156E+01 0.3548E+01 33 53 17 1.36 43.73 0.8032E+01 0.3770E+01 39 13 32 1.36 37.08 0.6811E+01 0.3486E+01 9 27 39 1.36 48.99 0.8998E+01 0.3865E+01 47 7 27 1.36 41.08 0.7544E+01 0.6037E+01 43 15 29 1.36 27.12 0.4982E+01 0.4922E+01 28 14 37 1.36 33.86 0.6220E+01 0.3468E+01 5 71 1 1.36 28.49 0.5233E+01 0.2093E+01 57 21 9 1.36 35.82 0.6579E+01 0.2704E+01 61 1 3 1.36 49.42 0.9077E+01 0.5251E+01 16 22 39 1.36 30.23 0.5551E+01 0.2473E+01 31 27 33 1.36 27.44 0.5040E+01 0.3462E+01 36 48 19 1.36 37.38 0.6866E+01 0.3822E+01 28 60 12 1.36 28.17 0.5173E+01 0.3526E+01 58 20 6 1.36 37.42 0.6873E+01 0.2780E+01 37 13 33 1.36 31.22 0.5734E+01 0.3424E+01 14 46 31 1.36 29.15 0.5354E+01 0.3652E+01 24 40 31 1.36 28.37 0.5211E+01 0.5047E+01 4 24 40 1.36 33.59 0.6170E+01 0.2565E+01 26 56 19 1.36 37.01 0.6798E+01 0.3670E+01 20 30 36 1.36 42.32 0.7773E+01 0.3801E+01 30 4 37 1.36 34.48 0.6334E+01 0.3150E+01 22 28 36 1.36 27.15 0.4987E+01 0.3772E+01 52 6 22 1.36 35.39 0.6501E+01 0.3380E+01 28 58 15 1.36 31.37 0.5762E+01 0.3441E+01 22 24 37 1.36 33.49 0.6151E+01 0.3460E+01 29 35 31 1.36 47.33 0.8692E+01 0.3795E+01 25 63 9 1.36 52.21 0.9590E+01 0.3680E+01 26 62 10 1.36 26.71 0.4905E+01 0.3521E+01 20 26 37 1.36 38.79 0.7125E+01 0.3636E+01 52 36 5 1.36 27.16 0.4989E+01 0.2788E+01 6 48 31 1.36 26.89 0.4938E+01 0.2278E+01 56 8 16 1.36 44.85 0.8238E+01 0.2870E+01 28 44 27 1.36 38.81 0.7129E+01 0.5014E+01 24 56 20 1.36 37.63 0.6911E+01 0.3678E+01 55 11 17 1.36 30.31 0.5568E+01 0.2774E+01 32 36 29 1.36 43.75 0.8035E+01 0.3992E+01 51 5 23 1.36 37.44 0.6876E+01 0.2884E+01 46 38 16 1.36 33.21 0.6099E+01 0.3685E+01 27 39 30 1.37 28.03 0.5147E+01 0.5416E+01 43 25 26 1.37 32.02 0.5882E+01 0.4106E+01 41 49 11 1.37 66.15 0.1215E+02 0.3874E+01 60 8 5 1.37 31.64 0.5812E+01 0.3933E+01 56 24 8 1.37 27.29 0.5012E+01 0.3913E+01 41 29 26 1.37 30.61 0.5623E+01 0.2701E+01 14 52 27 1.37 31.37 0.5762E+01 0.3344E+01 33 59 4 1.37 31.65 0.5814E+01 0.3467E+01 15 53 26 1.37 27.43 0.5038E+01 0.3247E+01 22 10 39 1.37 41.98 0.7711E+01 0.2446E+01 50 16 22 1.37 30.64 0.5628E+01 0.4013E+01 16 48 29 1.37 29.67 0.5450E+01 0.3479E+01 27 49 24 1.37 44.45 0.8164E+01 0.4026E+01 19 33 35 1.37 27.09 0.4975E+01 0.3648E+01 57 19 9 1.37 30.27 0.5559E+01 0.2629E+01 22 36 33 1.37 31.50 0.5786E+01 0.3623E+01 47 33 18 1.37 37.36 0.6862E+01 0.2688E+01 8 64 17 1.37 33.86 0.6218E+01 0.3478E+01 7 1 42 1.37 31.10 0.5712E+01 0.2513E+01 16 40 33 1.37 28.34 0.5205E+01 0.3328E+01 58 4 12 1.37 35.63 0.6543E+01 0.4042E+01 32 46 23 1.37 30.21 0.5548E+01 0.2705E+01 30 30 32 1.37 31.65 0.5813E+01 0.3764E+01 34 58 4 1.37 39.42 0.7240E+01 0.3379E+01 18 66 8 1.37 29.90 0.5491E+01 0.3411E+01 47 25 22 1.37 28.49 0.5233E+01 0.2681E+01 34 50 18 1.37 41.82 0.7681E+01 0.3638E+01 48 10 25 1.37 31.89 0.5858E+01 0.4338E+01 31 21 34 1.37 34.10 0.6262E+01 0.3263E+01 37 35 26 1.37 27.34 0.5021E+01 0.2612E+01 40 38 22 1.37 36.30 0.6667E+01 0.2601E+01 28 26 34 1.37 29.05 0.5336E+01 0.3592E+01 31 59 8 1.37 40.14 0.7373E+01 0.3410E+01 41 49 10 1.37 28.04 0.5150E+01 0.3607E+01 48 22 22 1.37 36.02 0.6615E+01 0.2693E+01 44 12 28 1.37 39.32 0.7223E+01 0.4132E+01 42 38 20 1.38 35.67 0.6552E+01 0.2610E+01 46 14 26 1.38 31.95 0.5868E+01 0.4116E+01 16 24 38 1.38 29.44 0.5407E+01 0.2519E+01 11 69 3 1.38 28.37 0.5211E+01 0.2421E+01 33 31 30 1.38 31.34 0.5756E+01 0.3673E+01 47 43 6 1.38 26.64 0.4892E+01 0.3663E+01 36 26 30 1.38 49.48 0.9089E+01 0.3826E+01 51 37 4 1.38 27.89 0.5123E+01 0.2833E+01 21 27 36 1.38 36.28 0.6664E+01 0.3823E+01 16 58 21 1.38 37.83 0.6949E+01 0.2641E+01 44 40 16 1.38 32.97 0.6056E+01 0.3636E+01 45 29 22 1.38 48.25 0.8863E+01 0.2725E+01 22 40 31 1.38 32.81 0.6026E+01 0.3908E+01 7 29 38 1.38 29.68 0.5451E+01 0.3492E+01 27 23 35 1.38 29.07 0.5340E+01 0.3622E+01 40 34 24 1.38 28.04 0.5149E+01 0.2701E+01 28 62 3 1.38 36.86 0.6770E+01 0.3447E+01 29 61 5 1.38 30.86 0.5668E+01 0.3342E+01 46 34 18 1.38 48.32 0.8875E+01 0.2782E+01 57 7 13 1.38 43.52 0.7994E+01 0.3984E+01 57 21 5 1.38 39.94 0.7337E+01 0.3371E+01 33 53 15 1.38 28.81 0.5292E+01 0.3601E+01 35 55 9 1.38 41.36 0.7597E+01 0.3417E+01 33 33 29 1.38 37.48 0.6883E+01 0.2678E+01 53 25 13 1.38 26.86 0.4934E+01 0.2115E+01 46 44 6 1.38 45.45 0.8348E+01 0.3802E+01 18 2 40 1.38 45.90 0.8430E+01 0.3622E+01 53 17 17 1.38 29.40 0.5400E+01 0.2195E+01 57 5 13 1.38 31.68 0.5818E+01 0.3319E+01 24 62 10 1.38 38.05 0.6989E+01 0.3486E+01 50 6 23 1.38 26.74 0.4911E+01 0.2963E+01 43 19 27 1.38 27.92 0.5127E+01 0.2708E+01 25 5 38 1.38 26.98 0.4956E+01 0.3419E+01 20 66 1 1.38 55.67 0.1022E+02 0.3419E+01 51 37 1 1.38 33.10 0.6080E+01 0.2784E+01 39 47 15 1.38 26.57 0.4881E+01 0.3821E+01 6 62 19 1.38 29.20 0.5363E+01 0.3246E+01 7 59 22 1.38 33.72 0.6193E+01 0.2346E+01 32 42 25 1.38 29.75 0.5463E+01 0.2816E+01 27 35 31 1.38 41.37 0.7599E+01 0.3816E+01 32 34 29 1.38 33.89 0.6225E+01 0.3195E+01 31 13 35 1.38 34.50 0.6336E+01 0.3333E+01 28 20 35 1.39 28.60 0.5252E+01 0.3692E+01 26 12 37 1.39 27.51 0.5053E+01 0.5357E+01 19 19 38 1.39 27.94 0.5132E+01 0.2362E+01 55 27 4 1.39 34.34 0.6307E+01 0.2734E+01 29 11 36 1.39 26.90 0.4940E+01 0.3309E+01 20 36 33 1.39 34.46 0.6330E+01 0.3452E+01 57 19 6 1.39 35.17 0.6459E+01 0.2681E+01 54 14 16 1.39 29.65 0.5446E+01 0.2746E+01 56 8 14 1.39 26.98 0.4956E+01 0.3867E+01 30 28 32 1.39 31.54 0.5793E+01 0.3738E+01 24 58 16 1.39 45.08 0.8279E+01 0.3748E+01 20 60 16 1.39 27.81 0.5107E+01 0.3294E+01 26 30 33 1.39 47.96 0.8808E+01 0.3691E+01 56 14 12 1.39 34.30 0.6300E+01 0.2116E+01 30 54 16 1.39 30.09 0.5527E+01 0.3443E+01 47 43 1 1.39 37.92 0.6965E+01 0.2845E+01 8 66 12 1.39 38.78 0.7123E+01 0.3475E+01 38 42 20 1.39 27.72 0.5091E+01 0.2680E+01 40 42 18 1.39 30.50 0.5601E+01 0.2705E+01 15 67 4 1.39 42.97 0.7893E+01 0.3423E+01 44 4 28 1.39 34.21 0.6283E+01 0.3840E+01 26 58 14 1.39 33.64 0.6179E+01 0.3358E+01 32 20 33 1.39 54.95 0.1009E+02 0.4839E+01 20 16 38 1.39 30.42 0.5588E+01 0.2290E+01 16 58 20 1.39 29.44 0.5407E+01 0.1944E+01 40 12 30 1.39 32.50 0.5970E+01 0.2793E+01 43 29 23 1.39 31.67 0.5817E+01 0.2666E+01 28 30 32 1.39 36.10 0.8919E+01 0.3883E+01 20 58 18 1.40 31.87 0.7873E+01 0.3511E+01 21 45 28 1.40 34.12 0.8430E+01 0.5574E+01 35 17 32 1.40 27.01 0.6673E+01 0.3481E+01 31 9 35 1.40 34.48 0.8520E+01 0.3386E+01 28 60 7 1.40 29.01 0.7168E+01 0.3305E+01 31 55 13 1.40 27.65 0.6832E+01 0.3380E+01 22 56 19 1.40 35.11 0.8675E+01 0.3685E+01 43 47 5 1.40 26.82 0.6627E+01 0.3744E+01 45 45 2 1.40 27.98 0.6914E+01 0.3794E+01 23 29 34 1.40 33.46 0.8267E+01 0.3523E+01 43 43 12 1.40 34.88 0.8618E+01 0.3080E+01 45 11 26 1.40 26.72 0.6601E+01 0.4021E+01 25 17 36 1.40 27.75 0.6856E+01 0.3337E+01 33 15 33 1.41 27.10 0.6696E+01 0.3454E+01 26 54 18 1.41 34.41 0.8502E+01 0.3515E+01 8 20 39 1.41 35.35 0.8736E+01 0.2691E+01 58 10 4 1.41 26.67 0.6590E+01 0.2917E+01 41 49 3 1.41 37.49 0.9263E+01 0.3763E+01 35 13 32 1.41 28.00 0.6919E+01 0.3211E+01 17 7 39 1.41 32.56 0.8045E+01 0.2372E+01 40 50 2 1.41 30.81 0.7612E+01 0.3650E+01 53 29 3 1.42 31.70 0.7833E+01 0.2724E+01 41 47 8 1.42 29.03 0.7174E+01 0.2437E+01 53 1 17 1.42 27.92 0.6900E+01 0.2698E+01 3 57 22 1.43 37.08 0.9161E+01 0.3449E+01 3 37 34 1.43 27.89 0.6890E+01 0.3483E+01 55 3 12 1.44 48.62 0.1201E+02 0.3988E+01 52 26 5 1.46 27.55 0.8852E+01 0.2643E+01 52 24 1 1.49 33.88 0.1088E+02 0.5480E+01 NUMBER OF UNIQUE ALIEN REFLECTIONS WITH A Z-SCORE ABOVE LIMIT 1285 (ALIENS ABOVE LIMIT (REJECT_ALIEN= 20.0) ARE MARKED INVALID) NUMBER OF REFLECTION RECORDS ON OUTPUT FILE "XDS_ASCII.HKL" 340434 NUMBER OF ACCEPTED OBSERVATIONS (INCLUDING SYSTEMATIC ABSENCES) 335158 NUMBER OF REJECTED MISFITS & ALIENS (marked by -1*SIGMA(IOBS)) 5276 cpu time used 86.8 sec elapsed wall-clock time 10.2 sec