***** CORRECT ***** (VERSION January 10, 2014) 15-May-2014 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 20 as used in the INTEGRATE step UNIT_CELL_CONSTANTS= 83.500 96.756 57.967 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= 52.330 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=/dls/i04-1/data/2014/nt5073-16/BAZ2BA/BAZ2BA-x839/BAZ2BA-x839_2_????.cbf CBF DATA_RANGE= 1 1800 ROTATION_AXIS= 0.999989 0.004459 0.001014 OSCILLATION_RANGE= 0.100000 STARTING_ANGLE= 30.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.920000 INCIDENT_BEAM_DIRECTION= 0.000800 -0.001383 1.086955 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= 732.15 ORGY= 841.07 DETECTOR_DISTANCE= 189.528 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.= 0.040 REFLECTING_RANGE_E.S.D.= 0.108 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= 339275 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) 1 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES OR TOO CLOSE TO ROTATION AXIS (IGNORED) 339274 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= 83.50 96.74 57.97 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 6784 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 63.9 63.9 81.6 90.0 90.0 0 0 2 0 -1 -1 0 0 1 -1 0 0 * 44 aP 0.0 57.9 63.9 63.9 98.4 90.0 90.0 0 0 -2 0 -1 -1 0 0 -1 1 0 0 * 35 mP 0.0 63.9 57.9 63.9 90.0 98.4 90.0 1 1 0 0 0 0 2 0 1 -1 0 0 * 20 mC 0.0 96.8 83.5 57.9 90.0 90.0 90.0 0 -2 0 0 -2 0 0 0 0 0 -2 0 * 23 oC 0.0 83.5 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 83.5 96.8 57.9 90.0 90.0 90.0 -2 0 0 0 0 2 0 0 0 0 -2 0 34 mP 89.2 57.9 63.9 63.9 98.4 90.0 90.0 0 0 2 0 1 -1 0 0 1 1 0 0 33 mP 89.2 57.9 63.9 63.9 98.4 90.0 90.0 0 0 -2 0 -1 -1 0 0 -1 1 0 0 32 oP 89.2 57.9 63.9 63.9 98.4 90.0 90.0 0 0 -2 0 -1 -1 0 0 -1 1 0 0 21 tP 89.2 63.9 63.9 57.9 90.0 90.0 98.4 -1 -1 0 0 -1 1 0 0 0 0 -2 0 10 mC 198.6 86.3 86.3 63.9 83.8 96.2 95.7 -1 -1 2 0 1 1 2 0 -1 1 0 0 13 oC 198.6 86.3 86.3 63.9 96.2 96.2 84.3 -1 -1 -2 0 -1 -1 2 0 -1 1 0 0 14 mC 198.6 86.3 86.3 63.9 96.2 96.2 84.3 -1 -1 -2 0 -1 -1 2 0 -1 1 0 0 11 tP 198.6 57.9 63.9 63.9 98.4 90.0 90.0 0 0 -2 0 -1 -1 0 0 -1 1 0 0 2 hR 198.6 86.3 86.3 112.8 97.9 82.1 122.1 1 1 2 0 1 -1 -2 0 0 2 -2 0 4 hR 198.6 86.3 86.3 101.7 90.9 89.1 111.7 1 1 -2 0 -1 1 2 0 2 0 2 0 30 mC 215.5 63.9 134.3 57.9 90.0 90.0 70.3 -1 -1 0 0 -3 1 0 0 0 0 -2 0 41 mC 215.5 134.3 63.9 57.9 90.0 90.0 70.3 3 -1 0 0 1 1 0 0 0 0 2 0 40 oC 215.5 63.9 134.3 57.9 90.0 90.0 109.7 1 1 0 0 -3 1 0 0 0 0 2 0 22 hP 215.5 63.9 63.9 57.9 90.0 90.0 98.4 -1 -1 0 0 -1 1 0 0 0 0 -2 0 39 mC 250.0 140.4 57.9 63.9 90.0 97.7 65.6 2 2 2 0 0 0 2 0 1 -1 0 0 37 mC 250.0 140.4 57.9 63.9 90.0 97.7 65.6 2 2 2 0 0 0 2 0 1 -1 0 0 5 cI 276.0 86.3 86.3 83.5 61.0 61.0 68.3 -1 1 -2 0 -1 -1 -2 0 -2 0 0 0 3 cP 287.8 57.9 63.9 63.9 98.4 90.0 90.0 0 0 -2 0 -1 -1 0 0 -1 1 0 0 29 mC 339.2 57.9 140.4 63.9 82.3 90.0 65.6 0 0 2 0 2 2 2 0 -1 1 0 0 38 oC 339.2 57.9 140.4 63.9 82.3 90.0 114.4 0 0 2 0 -2 -2 -2 0 1 -1 0 0 28 mC 339.2 57.9 140.4 63.9 82.3 90.0 65.6 0 0 -2 0 2 -2 -2 0 -1 -1 0 0 36 oC 339.2 57.9 140.4 63.9 82.3 90.0 114.4 0 0 2 0 -2 -2 -2 0 1 -1 0 0 1 cF 359.4 101.7 101.7 112.8 107.0 107.0 110.5 2 0 2 0 -2 0 2 0 0 -2 -2 0 12 hP 448.6 57.9 63.9 63.9 98.4 90.0 90.0 0 0 -2 0 -1 -1 0 0 -1 1 0 0 42 oI 465.5 57.9 63.9 146.3 108.0 113.3 90.0 0 0 -2 0 -1 1 0 0 3 1 2 0 27 mC 500.0 140.4 57.9 83.5 90.0 126.5 65.6 -2 -2 -2 0 0 0 -2 0 2 0 0 0 19 oI 500.0 57.9 83.5 112.8 90.0 59.1 90.0 0 0 -2 0 2 0 0 0 0 -2 -2 0 15 tI 520.1 57.9 63.9 146.3 72.0 66.7 90.0 0 0 -2 0 -1 -1 0 0 -3 1 -2 0 26 oF 535.8 57.9 140.4 140.4 73.0 114.4 114.4 0 0 2 0 -2 -2 -2 0 2 -2 -2 0 18 tI 535.8 83.5 112.8 57.9 59.1 90.0 90.0 2 0 0 0 0 2 2 0 0 0 2 0 9 hR 770.1 57.9 86.3 201.6 86.5 106.7 132.2 0 0 2 0 -1 -1 -2 0 4 -2 -2 0 6 tI 999.0 83.5 86.3 86.3 68.3 61.0 61.0 -2 0 0 0 -1 1 -2 0 -1 -1 -2 0 7 tI 999.0 86.3 86.3 83.5 61.0 61.0 68.3 -1 1 -2 0 -1 -1 -2 0 -2 0 0 0 8 oI 999.0 86.3 86.3 83.5 61.0 61.0 68.3 1 1 2 0 1 -1 2 0 2 0 0 0 16 oF 999.0 86.3 86.3 146.3 87.9 119.7 84.3 -1 1 -2 0 -1 1 2 0 3 1 2 0 17 mC 999.0 86.3 86.3 86.3 68.3 122.1 84.3 1 1 -2 0 1 1 2 0 1 -1 2 0 24 hR 999.0 146.3 96.8 57.9 90.0 66.7 109.3 -3 -1 -2 0 0 2 0 0 0 0 -2 0 43 mI 999.0 86.3 146.3 63.9 108.0 137.8 60.3 -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 25.1 5811 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= 83.50 96.74 57.97 90.000 90.000 90.000 UNIT_CELL_A-AXIS= 80.221 2.578 23.181 UNIT_CELL_B-AXIS= -15.352 85.036 43.671 UNIT_CELL_C-AXIS= -13.309 -27.635 49.131 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 36673 INDEXED SPOTS REFINED PARAMETERS: DISTANCE BEAM ORIENTATION CELL AXIS STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.69 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.06 SPACE GROUP NUMBER 21 UNIT CELL PARAMETERS 83.498 96.743 57.966 90.000 90.000 90.000 E.S.D. OF CELL PARAMETERS 7.8E-02 5.2E-02 3.2E-02 0.0E+00 0.0E+00 0.0E+00 REC. CELL PARAMETERS 0.011976 0.010337 0.017252 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.169 2.628 23.192 COORDINATES OF UNIT CELL B-AXIS -15.403 84.968 43.617 COORDINATES OF UNIT CELL C-AXIS -13.319 -27.656 49.171 CRYSTAL MOSAICITY (DEGREES) 0.108 LAB COORDINATES OF ROTATION AXIS 0.999989 0.004525 0.000964 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000880 -0.001387 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.95 839.68 DETECTOR ORIGIN (PIXELS) AT 732.06 841.08 CRYSTAL TO DETECTOR DISTANCE (mm) 189.52 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= 83.50 96.74 57.97 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 33952 8.713 1.010 0.05 0.15 33686 8.542 1.030 0.15 0.25 34051 9.182 0.958 0.25 0.35 34181 8.684 1.013 0.35 0.45 33731 8.296 1.060 0.45 0.55 33857 8.783 1.002 0.55 0.65 33863 9.200 0.956 0.65 0.75 34067 9.061 0.971 0.75 0.85 33742 8.700 1.011 0.85 0.95 34144 8.810 0.999 -0.05 0.95 339274 8.798 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 24209.9 CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.284 NUMBER OF CYCLES CARRIED OUT 4 CORRECTION FACTORS for visual inspection by XDS-Viewer DECAY.cbf XMIN= 0.3 XMAX= 1799.4 NXBIN= 36 YMIN= 0.00043 YMAX= 0.69802 NYBIN= 20 NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 36175 ****************************************************************************** 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 725 DEGREES OF FREEDOM OF CHI^2 FIT 24204.4 CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.273 NUMBER OF CYCLES CARRIED OUT 3 CORRECTION FACTORS for visual inspection by XDS-Viewer MODPIX.cbf XMIN= 4.8 XMAX= 1469.9 NXBIN= 25 YMIN= 9.3 YMAX= 1670.7 NYBIN= 29 NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 36175 ****************************************************************************** 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 24222.0 CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.257 NUMBER OF CYCLES CARRIED OUT 3 CORRECTION FACTORS for visual inspection by XDS-Viewer ABSORP.cbf XMIN= 0.3 XMAX= 1799.4 NXBIN= 36 DETECTOR_SURFACE_POSITION= 737 840 DETECTOR_SURFACE_POSITION= 986 1122 DETECTOR_SURFACE_POSITION= 489 1122 DETECTOR_SURFACE_POSITION= 489 558 DETECTOR_SURFACE_POSITION= 986 558 DETECTOR_SURFACE_POSITION= 1300 1105 DETECTOR_SURFACE_POSITION= 971 1479 DETECTOR_SURFACE_POSITION= 504 1479 DETECTOR_SURFACE_POSITION= 174 1105 DETECTOR_SURFACE_POSITION= 174 575 DETECTOR_SURFACE_POSITION= 504 201 DETECTOR_SURFACE_POSITION= 971 201 DETECTOR_SURFACE_POSITION= 1300 575 NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 36175 ****************************************************************************** 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 8.560E-01 2.492E-03 21.65 ****************************************************************************** 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 48.372 11.622 18.75 0.95 2.74 3.22 605 605 5 11.622 8.339 18.20 1.16 3.22 3.40 1025 1025 26 8.339 6.843 15.93 1.12 3.44 3.68 1345 1345 40 6.843 5.941 13.78 1.17 4.36 4.05 1564 1564 33 5.941 5.322 14.24 1.19 4.13 4.04 1752 1752 53 5.322 4.863 14.51 1.34 4.45 3.97 1737 1750 48 4.863 4.506 15.03 1.23 4.07 3.75 1439 1501 54 4.506 4.217 14.33 1.19 3.90 3.80 1882 1885 77 4.217 3.977 13.92 1.38 4.44 4.00 2035 2039 128 3.977 3.775 13.91 1.43 4.74 4.02 2105 2110 125 3.775 3.600 13.50 1.35 4.43 4.10 2289 2300 177 3.600 3.447 12.16 1.45 5.22 4.44 2448 2458 172 3.447 3.313 11.02 1.42 5.82 4.96 2651 2651 120 3.313 3.193 10.10 1.49 6.88 5.57 2763 2763 142 3.193 3.085 8.67 1.35 7.58 6.39 2940 2941 99 3.085 2.988 7.86 1.34 8.22 7.06 3040 3042 106 2.988 2.899 7.18 1.32 8.96 7.61 3126 3134 81 2.899 2.817 6.44 1.28 10.11 8.84 3267 3271 76 2.817 2.742 5.90 1.27 10.98 9.52 3338 3347 95 2.742 2.673 5.38 1.30 12.29 10.52 3445 3448 79 2.673 2.609 4.36 1.25 15.00 13.05 3481 3487 67 2.609 2.549 3.90 1.17 15.90 14.35 3510 3517 62 2.549 2.493 3.36 1.15 18.42 16.77 2940 3055 52 2.493 2.441 3.14 1.13 19.96 18.34 2761 2883 55 2.441 2.392 2.91 1.24 22.10 19.23 3362 3385 53 2.392 2.345 2.43 1.22 26.15 23.07 3540 3560 76 2.345 2.302 2.35 1.25 27.77 24.06 3640 3660 69 2.302 2.260 2.29 1.24 28.24 24.35 3748 3765 77 2.260 2.221 1.88 1.19 34.26 30.31 3997 4012 69 2.221 2.184 1.74 1.21 36.61 31.88 4174 4190 60 2.184 2.148 1.65 1.20 39.31 34.99 3963 3982 62 2.148 2.115 1.43 1.16 43.88 39.52 4331 4347 68 2.115 2.082 1.23 1.14 50.93 46.29 4274 4290 66 2.082 2.051 1.08 1.07 56.65 53.07 4395 4414 46 2.051 2.022 0.94 1.06 67.00 63.45 4507 4527 32 2.022 1.994 0.84 1.04 73.31 70.24 4514 4531 34 1.994 1.967 0.69 1.04 90.81 87.07 4673 4695 23 1.967 1.941 0.66 1.01 93.03 90.73 4657 4682 35 1.941 1.916 0.58 0.99 103.93 102.33 4769 4778 29 1.916 1.892 0.48 0.94 123.56 125.19 4928 4951 20 1.892 1.868 0.43 0.92 134.85 137.72 4836 4852 12 1.868 1.846 0.42 0.95 139.80 141.92 5115 5133 10 1.846 1.825 0.37 0.97 162.99 162.38 5075 5094 9 1.825 1.804 0.33 0.90 175.34 180.63 5152 5170 7 1.804 1.784 0.31 0.90 180.59 187.71 4626 4681 6 1.784 1.764 0.29 0.87 189.78 201.68 4071 4216 10 1.764 1.745 0.27 0.91 213.47 219.95 4223 4378 6 1.745 1.727 0.28 0.83 191.05 208.00 4571 4627 10 1.727 1.709 0.26 0.87 216.71 228.72 4953 4991 3 1.709 1.692 0.24 0.85 224.89 238.84 5027 5063 6 1.692 1.676 0.26 0.88 219.77 228.79 5189 5230 3 1.676 1.659 0.24 0.86 229.92 244.33 5257 5292 1 1.659 1.644 0.24 0.85 231.73 247.47 5337 5373 4 1.644 1.628 0.22 0.83 256.18 277.04 5450 5486 4 1.628 1.614 0.20 0.82 263.74 288.72 5405 5445 6 1.614 1.599 0.25 0.83 224.16 243.26 5481 5513 12 1.599 1.585 0.20 0.81 266.39 292.84 5752 5783 8 1.585 1.571 0.20 0.83 270.67 291.27 5433 5473 5 1.571 1.558 0.19 0.82 274.80 299.48 5671 5733 3 1.558 1.545 0.20 0.83 263.32 286.33 5690 5748 3 1.545 1.532 0.18 0.83 289.23 314.67 5635 5697 4 1.532 1.520 0.20 0.87 271.67 287.88 5441 5511 3 1.520 1.508 0.19 0.79 276.29 305.89 5596 5692 3 1.508 1.496 0.20 0.82 257.78 282.00 5506 5618 2 1.496 1.484 0.21 0.82 258.26 280.22 5316 5415 5 1.484 1.473 0.18 0.83 294.73 318.87 5668 5796 5 1.473 1.462 0.17 0.80 300.56 334.36 5385 5499 7 1.462 1.451 0.17 0.80 290.34 321.80 5428 5559 9 1.451 1.441 0.17 0.79 290.32 321.60 4942 5099 8 1.441 1.430 0.19 0.81 268.80 297.04 4287 4537 9 1.430 1.420 0.19 0.77 242.54 274.26 3651 4039 6 1.420 1.410 0.22 0.81 237.65 259.90 3441 3906 6 1.410 1.401 0.19 0.78 255.82 285.98 3282 3821 4 1.401 1.391 0.21 0.77 235.52 265.10 2633 3157 2 1.391 1.382 0.19 0.81 257.66 281.25 2973 3488 2 1.382 1.373 0.23 0.77 211.30 238.10 2423 2953 8 1.373 1.364 0.20 0.78 232.28 259.41 2270 2809 6 1.364 1.355 0.20 0.78 249.21 278.54 2119 2673 3 1.355 1.347 0.19 0.71 236.56 280.46 1887 2474 1 1.347 1.338 0.25 0.77 187.00 209.30 1732 2309 4 1.338 1.330 0.24 0.77 192.61 216.47 1611 2184 1 1.330 1.322 0.22 0.76 223.56 251.55 1493 2077 5 1.322 1.314 0.26 0.82 184.14 203.20 1316 1904 0 1.314 1.306 0.24 0.71 179.52 210.49 1151 1711 0 1.306 1.298 0.23 0.74 204.13 231.62 1121 1701 2 1.298 1.291 0.25 0.69 191.80 230.02 1053 1621 0 1.291 1.283 0.21 0.67 229.28 281.79 885 1415 5 1.283 1.276 0.22 0.72 214.83 254.58 785 1336 2 1.276 1.269 0.20 0.73 244.87 281.44 699 1250 2 1.269 1.262 0.27 0.82 198.34 212.18 633 1140 2 1.262 1.255 0.27 0.78 201.54 221.31 493 971 2 1.255 1.248 0.23 0.71 159.88 191.03 425 851 0 1.248 1.241 0.21 0.75 191.17 220.26 348 761 0 1.241 1.235 0.22 0.71 166.60 194.18 303 686 0 1.235 1.228 0.23 0.90 236.98 238.29 193 495 0 1.228 1.222 0.22 0.93 151.41 156.85 163 424 2 1.222 1.215 0.23 0.62 353.42 441.50 138 364 2 1.215 1.209 0.26 0.49 200.25 280.29 58 205 0 1.209 1.203 0.39 0.74 124.28 143.30 45 136 0 1.203 1.197 0.25 0.00 -99.90 -99.90 0 26 0 -------------------------------------------------------------------------- 48.372 1.197 1.99 0.98 15.21 15.03 319802 336233 3041 ****************************************************************************** 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 2093 1764 5336 33.1% 3.2% 3.4% 655 14.57 4.5% 99.7* -11 0.773 33 2.54 3899 3313 9696 34.2% 7.2% 6.6% 1116 7.12 10.0% 98.9* -90 0.354 4 2.07 4715 3983 12556 31.7% 24.0% 24.1% 1397 2.28 33.4% 89.8* -56 0.691 3 1.79 5992 5042 14863 33.9% 84.4% 86.7% 1843 0.63 117.8% 43.5* -9 0.689 37 1.61 6200 5330 16853 31.6% 154.8% 169.1% 1719 0.26 218.0% 9.8 3 0.641 77 1.47 6984 5916 18599 31.8% 207.2% 223.5% 2136 0.18 293.0% -3.7 -7 0.596 185 1.36 4812 4447 20266 21.9% 259.9% 264.4% 730 0.19 367.5% -7.4 -13 0.584 40 1.27 2275 2275 21711 10.5% -99.9% -99.9% 0 -99.00 -99.9% 0.0 0 0.000 0 1.20 704 704 23165 3.0% -99.9% -99.9% 0 -99.00 -99.9% 0.0 0 0.000 0 total 37674 32774 143045 22.9% 10.3% 10.5% 9596 2.00 14.5% 99.6* -7 0.627 379 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 37817 NUMBER OF REJECTED MISFITS 141 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 37676 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 32775 ****************************************************************************** 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 4151 2441 5336 45.7% 3.3% 3.6% 2789 17.28 4.2% 99.8* -10 0.716 306 2.54 7776 4658 9696 48.0% 6.9% 6.4% 5075 8.52 8.8% 99.5* 3 0.881 552 2.07 9413 6085 12556 48.5% 20.9% 20.1% 5648 2.70 27.3% 92.1* 2 0.874 611 1.79 11942 7870 14863 53.0% 68.0% 68.8% 7018 0.74 89.5% 55.4* -3 0.735 904 1.61 12414 8880 16853 52.7% 163.0% 178.0% 6397 0.28 220.0% 9.5 1 0.648 708 1.47 13949 10008 18599 53.8% 214.9% 234.2% 7308 0.20 293.4% 0.6 -3 0.595 1006 1.36 9632 7687 20266 37.9% 228.3% 250.5% 3718 0.19 316.4% -0.4 1 0.622 218 1.27 4534 4053 21711 18.7% 177.3% 202.6% 962 0.22 250.7% 5.9 0 0.000 0 1.20 1401 1376 23165 5.9% 280.9% 342.9% 50 0.21 397.2% 7.9 0 0.000 0 total 75212 53058 143045 37.1% 10.0% 10.3% 38965 2.10 13.1% 99.8* -1 0.719 4305 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 75547 NUMBER OF REJECTED MISFITS 333 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 75214 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 53059 ****************************************************************************** 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 6216 2648 5336 49.6% 3.6% 3.8% 5411 20.97 4.5% 99.8* 7 0.896 712 2.54 11642 5229 9696 53.9% 7.0% 6.4% 10008 10.34 8.7% 99.5* 2 0.901 1475 2.07 14079 7060 12556 56.2% 22.1% 20.9% 11558 3.20 28.4% 92.5* 0 0.843 1680 1.79 17935 8897 14863 59.9% 73.6% 73.3% 15015 0.88 95.1% 54.8* -1 0.744 2401 1.61 18596 10271 16853 60.9% 175.3% 189.3% 14471 0.33 231.7% 7.8 0 0.626 2178 1.47 20905 11088 18599 59.6% 234.0% 256.7% 17166 0.24 310.4% 3.5 2 0.602 2858 1.36 14426 8947 20266 44.1% 229.3% 253.6% 10274 0.22 314.7% 1.5 -1 0.579 1048 1.27 6784 5253 21711 24.2% 182.1% 206.8% 3062 0.24 257.5% 3.3 10 0.696 34 1.20 2068 1942 23165 8.4% 224.5% 256.4% 252 0.24 317.5% 5.4 0 0.000 0 total 112651 61335 143045 42.9% 11.9% 12.1% 87217 2.44 15.3% 99.7* 1 0.717 12386 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 113231 NUMBER OF REJECTED MISFITS 577 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 112654 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 61337 ****************************************************************************** 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 8222 3282 5336 61.5% 3.6% 3.7% 7516 22.62 4.5% 99.8* 8 0.887 1029 2.54 15526 6501 9696 67.0% 7.3% 6.5% 13748 11.19 8.9% 99.4* 8 0.957 1843 2.07 18718 8653 12556 68.9% 23.7% 22.0% 15969 3.40 29.8% 92.9* 2 0.878 2136 1.79 23892 10807 14863 72.7% 78.4% 77.3% 20653 0.95 98.6% 53.8* -3 0.730 2792 1.61 24797 12367 16853 73.4% 179.0% 192.2% 20492 0.36 230.5% 7.1 0 0.637 2771 1.47 27874 13456 18599 72.3% 231.3% 251.7% 23717 0.27 297.7% 2.2 1 0.612 3361 1.36 19219 11428 20266 56.4% 229.3% 251.7% 14078 0.23 309.3% 1.4 1 0.608 1652 1.27 9044 6957 21711 32.0% 182.8% 208.8% 4173 0.25 258.6% 3.6 3 0.622 334 1.20 2757 2502 23165 10.8% 199.1% 224.4% 510 0.25 281.6% 5.4 -1 0.587 65 total 150049 75953 143045 53.1% 12.5% 12.6% 120856 2.63 15.8% 99.7* 2 0.730 15983 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 150981 NUMBER OF REJECTED MISFITS 928 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 150053 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 75957 ****************************************************************************** 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 10184 4314 5336 80.8% 3.6% 3.6% 9144 22.27 4.5% 99.7* -1 0.856 1336 2.54 19242 8333 9696 85.9% 7.2% 6.3% 16982 11.23 8.9% 99.4* 3 0.931 2575 2.07 23348 10979 12556 87.4% 24.3% 22.5% 19848 3.34 30.7% 92.4* 2 0.870 3146 1.79 29770 13698 14863 92.2% 79.4% 78.6% 25214 0.93 99.5% 54.4* -1 0.730 3930 1.61 31002 15323 16853 90.9% 180.5% 193.7% 25446 0.36 230.7% 7.0 0 0.641 4033 1.47 34778 16993 18599 91.4% 234.4% 254.6% 28401 0.27 297.0% 0.5 0 0.611 4422 1.36 23969 14825 20266 73.2% 230.4% 253.0% 16227 0.23 307.9% 1.0 0 0.601 2290 1.27 11325 9185 21711 42.3% 185.6% 211.7% 4279 0.25 262.5% 3.9 4 0.627 362 1.20 3437 3182 23165 13.7% 199.1% 224.4% 510 0.26 281.6% 5.4 0 0.587 65 total 187055 96832 143045 67.7% 12.5% 12.5% 146051 2.64 15.8% 99.7* 1 0.725 22159 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 188483 NUMBER OF REJECTED MISFITS 1423 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 187060 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 96837 ****************************************************************************** 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 12121 5123 5336 96.0% 3.6% 3.5% 11122 22.43 4.6% 99.7* -3 0.845 1609 2.54 23003 9548 9696 98.5% 7.3% 6.2% 21382 11.54 9.2% 99.3* -1 0.928 3179 2.07 27998 12218 12556 97.3% 25.4% 23.3% 25639 3.43 32.5% 91.4* 0 0.857 4032 1.79 35745 14782 14863 99.5% 82.5% 81.8% 33724 0.96 105.1% 51.7* -1 0.725 5407 1.61 37186 16465 16853 97.7% 188.7% 202.0% 34090 0.37 243.4% 7.4 1 0.633 5581 1.47 41712 18075 18599 97.2% 241.0% 261.4% 38718 0.27 309.9% 0.3 0 0.609 6454 1.36 28784 16670 20266 82.3% 234.3% 257.1% 21659 0.24 314.4% 0.7 1 0.605 3380 1.27 13609 11120 21711 51.2% 188.3% 215.5% 4977 0.25 266.3% 3.5 3 0.606 495 1.20 4135 3880 23165 16.7% 199.1% 224.4% 510 0.25 281.6% 6.1 -1 0.587 65 total 224293 107881 143045 75.4% 13.3% 13.2% 191821 2.78 17.0% 99.6* 0 0.713 30202 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 226207 NUMBER OF REJECTED MISFITS 1905 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 224302 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 107887 ****************************************************************************** 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 14081 5225 5336 97.9% 3.7% 3.6% 13595 24.13 4.6% 99.8* 8 0.907 1977 2.54 26763 9641 9696 99.4% 7.4% 6.3% 26241 12.45 9.1% 99.4* 8 0.994 4066 2.07 32637 12434 12556 99.0% 26.4% 24.0% 31595 3.62 33.0% 91.9* 1 0.858 5125 1.79 41698 14840 14863 99.8% 88.3% 87.4% 41147 1.00 109.6% 52.3* -1 0.720 6669 1.61 43384 16737 16853 99.3% 201.6% 214.6% 41992 0.39 254.0% 6.2 0 0.625 7011 1.47 48616 18189 18599 97.8% 252.5% 273.5% 47322 0.29 315.6% 1.1 0 0.610 7865 1.36 33599 17381 20266 85.8% 244.9% 270.0% 27646 0.24 320.5% 2.4 1 0.605 4482 1.27 15886 12024 21711 55.4% 194.6% 223.9% 7491 0.26 271.0% 3.9 1 0.616 702 1.20 4822 4237 23165 18.3% 190.4% 216.3% 1170 0.27 269.2% 5.6 1 0.578 73 total 261486 110708 143045 77.4% 13.8% 13.7% 238199 2.95 17.4% 99.7* 2 0.722 37970 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 263834 NUMBER OF REJECTED MISFITS 2338 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 261496 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 110714 ****************************************************************************** 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 16088 5234 5336 98.1% 3.9% 3.7% 15874 25.62 4.7% 99.8* 13* 0.952 2165 2.54 30590 9651 9696 99.5% 7.8% 6.6% 30436 13.06 9.4% 99.4* 14* 1.045 4388 2.07 37280 12466 12556 99.3% 28.4% 25.7% 36733 3.73 34.7% 92.5* 2 0.873 5519 1.79 47662 14840 14863 99.8% 94.9% 93.7% 47355 1.03 114.1% 55.4* -1 0.720 6879 1.61 49614 16758 16853 99.4% 211.4% 224.8% 48751 0.40 258.2% 7.7 0 0.631 7414 1.47 55566 18203 18599 97.9% 261.6% 284.3% 54555 0.30 316.4% 1.4 0 0.612 8088 1.36 38455 17419 20266 86.0% 252.0% 278.9% 33430 0.25 318.8% 2.7 3 0.611 5033 1.27 18175 12132 21711 55.9% 196.1% 224.6% 11115 0.27 266.8% 3.8 4 0.621 1195 1.20 5505 4460 23165 19.3% 187.0% 211.1% 2071 0.27 263.4% 2.4 3 0.578 131 total 298935 111163 143045 77.7% 14.6% 14.4% 280320 3.09 17.8% 99.7* 3 0.734 40812 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 301660 NUMBER OF REJECTED MISFITS 2711 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 298949 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 111170 ****************************************************************************** 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 28.983 0.1511E+03 0.5106E+01 29.60 2 0 0 3 19.322 -0.3101E-02 0.1683E+00 -0.02 2 0 0 4 14.491 0.2798E+04 0.9171E+02 30.51 2 0 0 5 11.593 -0.8533E-01 0.2789E+00 -0.31 2 0 0 6 9.661 0.5215E+03 0.1754E+02 29.74 2 0 0 7 8.281 0.5009E+00 0.4169E+00 1.20 2 0 0 8 7.246 0.3793E+03 0.1306E+02 29.05 2 0 0 9 6.441 0.3055E+00 0.5212E+00 0.59 2 0 0 10 5.797 0.1233E+03 0.4837E+01 25.49 2 0 0 11 5.270 -0.4250E+00 0.6363E+00 -0.67 2 0 0 13 4.459 -0.3326E+00 0.6306E+00 -0.53 2 0 0 14 4.140 0.6459E+02 0.3193E+01 20.23 2 0 0 15 3.864 0.1759E+01 0.9828E+00 1.79 2 0 0 16 3.623 0.3185E+02 0.2277E+01 13.99 2 0 0 17 3.410 0.2446E+00 0.1241E+01 0.20 2 0 0 18 3.220 0.1567E+03 0.6515E+01 24.05 2 0 0 19 3.051 -0.8326E+00 0.8975E+00 -0.93 2 0 0 20 2.898 0.4208E+02 0.2684E+01 15.68 2 0 0 21 2.760 0.6777E-01 0.9641E+00 0.07 2 0 0 22 2.635 0.7641E+01 0.1354E+01 5.64 2 0 0 23 2.520 0.8522E+00 0.1055E+01 0.81 2 0 0 24 2.415 0.5652E+01 0.1795E+01 3.15 1 0 0 25 2.319 0.7161E+00 0.9007E+00 0.80 2 0 0 26 2.229 0.2803E+02 0.2378E+01 11.79 2 0 0 27 2.147 -0.1019E+01 0.1049E+01 -0.97 2 0 0 28 2.070 0.4716E+02 0.3065E+01 15.39 2 0 0 29 1.999 0.6292E+00 0.1021E+01 0.62 2 0 0 30 1.932 0.7645E+00 0.1015E+01 0.75 2 0 0 31 1.870 0.1101E+01 0.1043E+01 1.05 2 0 0 32 1.811 0.1990E+01 0.1141E+01 1.74 2 0 0 34 1.705 0.1379E+01 0.1106E+01 1.25 2 0 0 35 1.656 0.1384E+01 0.1011E+01 1.37 2 0 0 36 1.610 0.2637E-01 0.1049E+01 0.03 2 0 0 37 1.567 -0.7048E+00 0.8687E+00 -0.81 2 0 0 38 1.525 -0.6327E+00 0.1114E+01 -0.57 2 0 0 39 1.486 0.1186E+01 0.1111E+01 1.07 2 0 0 40 1.449 0.1930E+01 0.1205E+01 1.60 2 0 2 0 48.372 0.3878E+04 0.1267E+03 30.60 2 0 4 0 24.186 0.1251E+02 0.5263E+00 23.76 2 0 6 0 16.124 0.2364E+02 0.9480E+00 24.93 2 0 8 0 12.093 0.2558E+02 0.1075E+01 23.80 2 0 10 0 9.674 0.5215E+02 0.1995E+01 26.14 2 0 12 0 8.062 0.3853E+03 0.1293E+02 29.80 2 0 14 0 6.910 0.3389E+02 0.1517E+01 22.34 2 0 16 0 6.046 0.2253E+02 0.1204E+01 18.71 2 0 18 0 5.375 0.1148E+02 0.8832E+00 13.00 2 0 22 0 4.397 0.1605E+03 0.5918E+01 27.12 2 0 24 0 4.031 0.2766E+03 0.9777E+01 28.29 2 0 26 0 3.721 0.2211E+03 0.8076E+01 27.38 2 0 28 0 3.455 0.7813E+01 0.1256E+01 6.22 2 0 30 0 3.225 0.1835E+02 0.1551E+01 11.83 2 0 32 0 3.023 0.4418E+02 0.2496E+01 17.70 2 0 34 0 2.845 0.5542E+02 0.2938E+01 18.86 2 0 36 0 2.687 0.2143E+02 0.1808E+01 11.85 2 0 38 0 2.546 0.1722E+02 0.2588E+01 6.65 1 0 40 0 2.419 0.4902E+02 0.2974E+01 16.48 2 0 42 0 2.303 0.2562E+00 0.1125E+01 0.23 2 0 44 0 2.199 0.5050E+01 0.1362E+01 3.71 2 0 46 0 2.103 0.1221E+02 0.1994E+01 6.12 2 0 48 0 2.015 0.3606E+01 0.1494E+01 2.41 2 0 50 0 1.935 0.2811E+00 0.1196E+01 0.24 2 0 52 0 1.860 -0.1567E+00 0.1253E+01 -0.13 2 0 54 0 1.792 0.6735E+01 0.1590E+01 4.24 2 0 56 0 1.728 0.2490E+01 0.1318E+01 1.89 2 0 58 0 1.668 -0.6562E-01 0.1251E+01 -0.05 2 0 60 0 1.612 0.2386E+00 0.1298E+01 0.18 2 0 62 0 1.560 0.1859E+01 0.1350E+01 1.38 2 0 64 0 1.512 0.2196E+01 0.1399E+01 1.57 2 0 66 0 1.466 -0.1706E+01 0.1231E+01 -1.39 2 6 0 0 13.916 0.8634E+02 0.2884E+01 29.94 2 8 0 0 10.437 0.7850E+02 0.2652E+01 29.60 2 10 0 0 8.350 0.1094E+03 0.3675E+01 29.77 2 12 0 0 6.958 0.8884E+02 0.3032E+01 29.30 2 14 0 0 5.964 0.4780E+03 0.1578E+02 30.29 2 16 0 0 5.219 0.5011E+02 0.1812E+01 27.66 2 18 0 0 4.639 0.4210E+02 0.1580E+01 26.64 2 20 0 0 4.175 0.8996E+02 0.4429E+01 20.31 1 22 0 0 3.795 0.3552E+03 0.1188E+02 29.89 2 24 0 0 3.479 0.1455E+03 0.5062E+01 28.73 2 26 0 0 3.211 0.5261E+02 0.2087E+01 25.21 2 28 0 0 2.982 0.1132E+01 0.5208E+00 2.17 2 32 0 0 2.609 0.1642E+01 0.5944E+00 2.76 2 36 0 0 2.319 0.2219E+01 0.7049E+00 3.15 2 38 0 0 2.197 0.1168E+00 0.6328E+00 0.18 2 40 0 0 2.087 -0.1771E+00 0.6434E+00 -0.28 2 42 0 0 1.988 0.9703E+00 0.5978E+00 1.62 2 44 0 0 1.898 0.3390E+00 0.5250E+00 0.65 2 46 0 0 1.815 0.7747E+00 0.3670E+00 2.11 3 48 0 0 1.740 0.6357E+00 0.3965E+00 1.60 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 18137 5241 5336 98.2% 4.0% 3.8% 18037 26.88 4.8% 99.8* 21* 1.000 2265 2.54 34459 9652 9696 99.5% 8.2% 7.0% 34402 13.54 9.7% 99.5* 15* 1.066 4471 2.07 41859 12469 12556 99.3% 30.9% 27.5% 41463 3.81 36.7% 92.8* 5 0.906 5630 1.79 53579 14841 14863 99.9% 101.4% 100.0% 53362 1.04 119.1% 56.4* 1 0.731 6944 1.61 55797 16760 16853 99.4% 219.9% 234.3% 55127 0.42 261.9% 8.0 1 0.639 7531 1.47 62479 18204 18599 97.9% 270.5% 294.7% 61628 0.31 319.4% 1.4 1 0.617 8195 1.36 43255 17424 20266 86.0% 258.4% 287.0% 38752 0.26 317.6% 2.7 3 0.615 5400 1.27 20447 12217 21711 56.3% 206.4% 237.1% 14140 0.27 271.7% 4.3 4 0.628 1709 1.20 6199 4652 23165 20.1% 189.5% 212.5% 2872 0.27 259.0% 1.3 -7 0.554 192 total 336211 111460 143045 77.9% 15.2% 15.0% 319783 3.20 18.1% 99.7* 5 0.746 42337 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 339274 NUMBER OF REJECTED MISFITS 3041 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 336233 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 111469 ****************************************************************************** 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= 2.704 B= 16.140 CORRELATION= 0.85 # RES SS log() BO 1017 6.763 0.005 4.4604E+01 3.798 -100.1 1687 4.200 0.014 4.2978E+01 3.761 -37.3 2181 3.282 0.023 2.3624E+01 3.162 -9.9 2552 2.780 0.032 7.9948E+00 2.079 9.7 2866 2.454 0.042 3.4009E+00 1.224 17.8 3155 2.222 0.051 2.0300E+00 0.708 19.7 3442 2.044 0.060 1.0049E+00 0.005 22.6 3681 1.903 0.069 4.5917E-01 -0.778 25.2 3878 1.788 0.078 2.7475E-01 -1.292 25.6 4137 1.692 0.087 2.1908E-01 -1.518 24.2 4296 1.609 0.097 1.9043E-01 -1.658 22.6 4473 1.538 0.106 1.8712E-01 -1.676 20.7 4487 1.475 0.115 1.8538E-01 -1.685 19.1 4414 1.420 0.124 2.0196E-01 -1.600 17.4 3874 1.371 0.133 2.2292E-01 -1.501 15.8 3263 1.326 0.142 2.6333E-01 -1.334 14.2 2747 1.285 0.151 2.6745E-01 -1.319 13.3 1868 1.249 0.160 2.7588E-01 -1.288 12.4 666 1.218 0.168 2.8869E-01 -1.242 11.7 HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF CENTRIC DATA AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00) # RES / / / 3**2 15**3 105**4 266 6.763 2.009 5.266 12.853 256 4.200 0.932 0.728 0.503 263 3.282 1.988 5.842 18.987 266 2.780 1.595 2.008 2.170 247 2.454 1.614 2.934 5.160 263 2.222 2.087 4.217 7.998 271 2.044 2.295 4.158 6.856 259 1.903 2.390 3.984 6.180 254 1.788 2.099 2.412 2.618 264 1.692 1.550 0.963 0.825 255 1.609 2.047 1.580 1.438 251 1.538 1.969 1.118 1.150 225 1.475 2.208 1.311 1.270 170 1.420 3.058 2.117 2.972 103 1.371 2.728 1.639 1.695 71 1.326 2.083 1.123 1.069 63 1.285 2.777 1.848 2.157 31 1.249 2.051 1.442 0.980 9 1.218 2.371 0.718 1.387 3787 overall 2.000 2.712 4.942 HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF ACENTRIC DATA AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00) # RES / / / 2**2 6**3 24**4 751 6.763 1.226 2.210 5.681 1431 4.200 0.989 0.977 0.938 1918 3.282 1.237 2.381 6.838 2286 2.780 1.087 1.355 1.906 2619 2.454 1.201 1.694 2.664 2892 2.222 1.317 2.283 4.785 3171 2.044 1.302 2.131 4.016 3422 1.903 1.262 1.564 2.013 3624 1.788 1.447 1.660 2.220 3873 1.692 1.562 1.639 2.093 4041 1.609 1.630 1.420 1.472 4222 1.538 1.807 1.554 1.730 4262 1.475 2.013 1.772 2.440 4244 1.420 2.533 2.282 3.885 3771 1.371 2.652 2.540 4.323 3192 1.326 2.405 2.202 3.356 2684 1.285 2.712 2.757 4.504 1837 1.249 3.074 3.080 5.427 657 1.218 3.408 3.381 6.921 54897 overall 1.827 1.961 3.159 ======= 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 1.0 266 6.763 1.27 1.20 1.19 1.15 1.13 1.10 1.12 1.11 1.09 1.09 256 4.200 0.93 0.89 0.93 0.92 0.95 0.97 0.95 0.93 0.93 0.96 263 3.282 0.89 0.99 1.00 1.00 1.02 1.04 1.03 1.03 1.03 1.02 266 2.780 0.85 1.00 1.06 1.02 1.00 1.03 1.06 1.04 1.03 1.02 247 2.454 1.09 1.07 1.06 1.06 1.06 1.04 1.01 1.02 1.04 1.03 263 2.222 0.90 0.87 0.91 1.00 1.02 1.06 1.08 1.08 1.08 1.06 271 2.044 1.04 0.89 0.89 0.94 0.93 0.93 0.95 0.95 0.94 0.97 259 1.903 0.98 0.80 0.76 0.72 0.73 0.75 0.80 0.82 0.86 0.88 254 1.788 1.09 0.84 0.72 0.72 0.67 0.71 0.71 0.70 0.73 0.72 264 1.692 1.45 1.18 0.99 0.93 0.89 0.84 0.81 0.82 0.81 0.84 255 1.609 1.20 0.90 0.79 0.75 0.72 0.69 0.69 0.69 0.72 0.71 251 1.538 1.43 1.05 0.94 0.86 0.83 0.80 0.80 0.80 0.80 0.79 225 1.475 1.29 0.99 0.86 0.83 0.85 0.78 0.78 0.74 0.76 0.75 170 1.420 1.56 1.16 1.00 0.90 0.85 0.84 0.80 0.79 0.77 0.75 103 1.371 1.64 1.21 1.07 0.94 0.86 0.83 0.78 0.76 0.74 0.74 71 1.326 1.30 0.94 0.85 0.74 0.70 0.73 0.71 0.69 0.66 0.66 63 1.285 1.60 1.15 0.99 0.87 0.82 0.82 0.77 0.76 0.75 0.72 31 1.249 1.30 0.93 0.77 0.68 0.68 0.69 0.65 0.62 0.64 0.61 9 1.218 1.34 1.29 1.07 0.94 0.85 0.79 0.74 0.88 0.85 0.81 3787 overall 1.15 0.99 0.94 0.91 0.90 0.89 0.89 0.89 0.89 0.89 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 1.0 751 6.763 1.18 1.09 1.14 1.10 1.07 1.07 1.07 1.07 1.05 1.06 1431 4.200 0.98 0.93 0.97 1.03 1.01 1.01 1.02 1.02 1.02 1.02 1918 3.282 1.02 1.14 1.16 1.14 1.13 1.12 1.11 1.08 1.07 1.05 2286 2.780 1.06 1.13 1.15 1.12 1.10 1.09 1.09 1.07 1.06 1.04 2619 2.454 1.23 1.19 1.15 1.14 1.10 1.08 1.08 1.07 1.05 1.05 2892 2.222 1.29 1.23 1.24 1.21 1.17 1.17 1.14 1.12 1.10 1.08 3171 2.044 1.68 1.21 1.14 1.09 1.08 1.07 1.09 1.09 1.09 1.08 3422 1.903 2.26 1.40 1.15 1.05 1.01 0.99 0.96 0.96 0.97 0.97 3624 1.788 2.62 1.53 1.20 1.05 0.98 0.92 0.89 0.89 0.88 0.89 3873 1.692 2.76 1.58 1.23 1.07 0.97 0.92 0.88 0.86 0.85 0.84 4041 1.609 2.93 1.67 1.26 1.07 0.97 0.91 0.86 0.85 0.83 0.82 4222 1.538 2.99 1.71 1.29 1.08 0.97 0.91 0.86 0.83 0.82 0.81 4262 1.475 3.17 1.79 1.33 1.12 0.99 0.93 0.87 0.84 0.82 0.81 4244 1.420 3.31 1.83 1.34 1.11 0.99 0.91 0.86 0.82 0.81 0.79 3771 1.371 3.43 1.92 1.41 1.17 1.04 0.96 0.90 0.87 0.84 0.81 3192 1.326 3.26 1.83 1.36 1.13 1.00 0.92 0.86 0.83 0.81 0.80 2684 1.285 3.47 1.93 1.43 1.18 1.04 0.96 0.89 0.86 0.82 0.81 1837 1.249 3.74 2.06 1.50 1.22 1.07 0.98 0.92 0.87 0.84 0.81 657 1.218 3.77 2.07 1.49 1.23 1.08 0.97 0.91 0.87 0.83 0.80 54897 overall 2.57 1.58 1.26 1.11 1.03 0.98 0.94 0.92 0.91 0.89 List of 35 reflections *NOT* obeying Wilson distribution (Z> 10.0) h k l RES Z Intensity Sigma 2 8 15 3.67 20.13 0.9513E+03 0.1615E+02 "alien" 2 26 22 2.15 17.80 0.7226E+02 0.2333E+01 "alien" 1 7 16 3.50 16.86 0.7967E+03 0.1366E+02 "alien" 1 1 1 42.72 16.76 0.1495E+04 0.2449E+02 "alien" 4 42 11 2.10 14.85 0.2984E+02 0.1382E+01 "alien" 1 27 11 2.96 13.21 0.2112E+03 0.4182E+01 "alien" 4 40 9 2.25 12.97 0.5267E+02 0.1944E+01 "alien" 9 45 3 2.08 12.74 0.2561E+02 0.1330E+01 "alien" 5 41 3 2.32 12.71 0.5159E+02 0.1732E+01 "alien" 6 42 11 2.09 12.50 0.2512E+02 0.1370E+01 "alien" 1 53 26 1.41 12.38 0.5002E+01 0.2210E+01 "alien" 1 23 18 2.56 12.24 0.8328E+02 0.2556E+01 "alien" 3 9 27 2.10 12.23 0.2458E+02 0.1247E+01 "alien" 55 7 11 1.45 12.06 0.4472E+01 0.1958E+01 "alien" 2 22 19 2.50 12.04 0.8186E+02 0.3767E+01 "alien" 5 33 11 2.53 11.98 0.8149E+02 0.3838E+01 "alien" 6 4 34 1.69 11.78 0.5159E+01 0.9466E+00 "alien" 0 2 16 3.61 11.75 0.1254E+04 0.2987E+02 "alien" 19 63 20 1.30 11.22 0.6003E+01 0.1741E+01 "alien" 27 59 27 1.20 11.04 0.6372E+01 0.2435E+01 "alien" 10 50 27 1.42 11.02 0.4452E+01 0.1484E+01 "alien" 2 44 7 2.12 10.98 0.2207E+02 0.1206E+01 "alien" 7 45 3 2.10 10.60 0.2130E+02 0.1186E+01 "alien" 4 4 34 1.70 10.59 0.4642E+01 0.9166E+00 "alien" 4 26 22 2.14 10.58 0.4296E+02 0.1855E+01 "alien" 7 19 29 1.84 10.58 0.5812E+01 0.7174E+00 "alien" 29 57 25 1.24 10.49 0.5787E+01 0.2392E+01 "alien" 0 2 0 48.37 10.47 0.3879E+04 0.1267E+03 "alien" 55 1 25 1.27 10.41 0.5571E+01 0.2380E+01 "alien" 6 12 26 2.12 10.30 0.2070E+02 0.1270E+01 "alien" 10 42 7 2.14 10.27 0.4171E+02 0.1715E+01 "alien" 13 5 23 2.33 10.02 0.4068E+02 0.1458E+01 "alien" 10 46 17 1.75 10.02 0.5506E+01 0.1074E+01 "alien" 4 24 22 2.19 10.01 0.4065E+02 0.1467E+01 "alien" 7 41 12 2.09 10.00 0.2010E+02 0.1163E+01 "alien" List of 35 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 27 59 27 1.20 11.04 0.6372E+01 0.2435E+01 29 57 25 1.24 10.49 0.5787E+01 0.2392E+01 55 1 25 1.27 10.41 0.5571E+01 0.2380E+01 19 63 20 1.30 11.22 0.6003E+01 0.1741E+01 1 53 26 1.41 12.38 0.5002E+01 0.2210E+01 10 50 27 1.42 11.02 0.4452E+01 0.1484E+01 55 7 11 1.45 12.06 0.4472E+01 0.1958E+01 6 4 34 1.69 11.78 0.5159E+01 0.9466E+00 4 4 34 1.70 10.59 0.4642E+01 0.9166E+00 10 46 17 1.75 10.02 0.5506E+01 0.1074E+01 7 19 29 1.84 10.58 0.5812E+01 0.7174E+00 9 45 3 2.08 12.74 0.2561E+02 0.1330E+01 6 42 11 2.09 12.50 0.2512E+02 0.1370E+01 7 41 12 2.09 10.00 0.2010E+02 0.1163E+01 3 9 27 2.10 12.23 0.2458E+02 0.1247E+01 4 42 11 2.10 14.85 0.2984E+02 0.1382E+01 7 45 3 2.10 10.60 0.2130E+02 0.1186E+01 2 44 7 2.12 10.98 0.2207E+02 0.1206E+01 6 12 26 2.12 10.30 0.2070E+02 0.1270E+01 4 26 22 2.14 10.58 0.4296E+02 0.1855E+01 10 42 7 2.14 10.27 0.4171E+02 0.1715E+01 2 26 22 2.15 17.80 0.7226E+02 0.2333E+01 4 24 22 2.19 10.01 0.4065E+02 0.1467E+01 4 40 9 2.25 12.97 0.5267E+02 0.1944E+01 5 41 3 2.32 12.71 0.5159E+02 0.1732E+01 13 5 23 2.33 10.02 0.4068E+02 0.1458E+01 2 22 19 2.50 12.04 0.8186E+02 0.3767E+01 5 33 11 2.53 11.98 0.8149E+02 0.3838E+01 1 23 18 2.56 12.24 0.8328E+02 0.2556E+01 1 27 11 2.96 13.21 0.2112E+03 0.4182E+01 1 7 16 3.50 16.86 0.7967E+03 0.1366E+02 0 2 16 3.61 11.75 0.1254E+04 0.2987E+02 2 8 15 3.67 20.13 0.9513E+03 0.1615E+02 1 1 1 42.72 16.76 0.1495E+04 0.2449E+02 0 2 0 48.37 10.47 0.3879E+04 0.1267E+03 NUMBER OF UNIQUE ALIEN REFLECTIONS WITH A Z-SCORE ABOVE LIMIT 1 (ALIENS ABOVE LIMIT (REJECT_ALIEN= 20.0) ARE MARKED INVALID) NUMBER OF REFLECTION RECORDS ON OUTPUT FILE "XDS_ASCII.HKL" 339274 NUMBER OF ACCEPTED OBSERVATIONS (INCLUDING SYSTEMATIC ABSENCES) 336225 NUMBER OF REJECTED MISFITS & ALIENS (marked by -1*SIGMA(IOBS)) 3049 cpu time used 176.4 sec elapsed wall-clock time 15.6 sec