***** IDXREF ***** (VERSION January 10, 2014) 15-May-2014 INPUT PARAMETER VALUES ---------------------- NAME_TEMPLATE_OF_DATA_FRAMES=/dls/i04-1/data/2014/nt5073-16/BAZ2BA/BAZ2BA-x828/BAZ2BA-x828_1_????.cbf STARTING_ANGLE= 30.0000 STARTING_FRAME= 1 NX= 1475 NY= 1679 QX= 0.172000 QY= 0.172000 DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= 189.450 ORGX= 726.74 ORGY= 837.17 NUMBER OF DETECTOR SEGMENTS 1 SEGMENT= 1 1475 1 1679 ! x1,x2,y1,y2 (pixel units) SEGMENT_ORGX= 0.00 SEGMENT_ORGY= 0.00 SEGMENT_DISTANCE= 0.00 DIRECTION_OF_SEGMENT_X-AXIS= 1.000000 0.000000 0.000000 DIRECTION_OF_SEGMENT_Y-AXIS= 0.000000 1.000000 0.000000 X-RAY_WAVELENGTH= 0.920000 INCIDENT_BEAM_DIRECTION= 0.000000 0.000000 1.000000 ROTATION_AXIS= 1.000000 0.000000 0.000000 OSCILLATION_RANGE= 0.1000 INDEX_MAGNITUDE= 8 INDEX_ERROR= 0.050 INDEX_QUALITY= 0.80 SEPMIN= 6.00 CLUSTER_RADIUS= 3 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 MAXIMUM_ERROR_OF_SPINDLE_POSITION= 2.0 MINIMUM_FRACTION_OF_INDEXED_SPOTS= 0.50 TRUSTED_REGION= 0.00 1.41 INCLUDE_RESOLUTION_RANGE= 20.000 0.000 SPACE_GROUP_NUMBER= 20 UNIT_CELL_CONSTANTS= 83.20 96.90 58.00 90.000 90.000 90.000 AUTOINDEXING IS BASED ON 47828 OUT OF 47974 SPOTS WITHIN THE ALLOWED RESOLUTION RANGES OF THE FOLLOWING DATA IMAGES: SPOT_RANGE= 1 1800 ***** DETERMINATION OF THE RECIPROCAL LATTICE BASIS ****** NUMBER OF DIFFERENCE VECTOR CLUSTERS USED 201 MAXIMUM RADIUS OF DIFFERENCE VECTOR CLUSTERS (pixels) 3 MINIMUM DISTANCE BETWEEN DIFFRACTION SPOTS (pixel) 6.0 MINIMUM ALLOWED DISTANCE BETWEEN REC. LATTICE POINTS 0.5921E-02 OBSERVED BASIS CELL VOLUME 0.2338E+06 DIMENSION OF SPACE SPANNED BY DIFFERENCE VECTOR CLUSTERS 3 # COORDINATES OF REC. BASIS VECTOR LENGTH 1/LENGTH 1 -0.0074062-0.0098899 0.0120252 0.0172414 58.00 2 0.0139976-0.0067555 0.0030651 0.0158418 63.12 3 0.0050368 0.0099300 0.0112689 0.0158418 63.12 CLUSTER COORDINATES AND INDICES WITH RESPECT TO REC. LATTICE BASIS VECTORS # COORDINATES OF VECTOR CLUSTER FREQUENCY CLUSTER INDICES 1 -0.0140216 0.0067553-0.0030602 2603. 0.00 -1.00 -0.00 2 0.0073487 0.0098917-0.0119942 2509. -1.00 -0.00 0.00 3 0.0213997 0.0031184-0.0089231 2427. -1.00 1.00 0.00 4 -0.0050112-0.0099135-0.0112444 2412. -0.00 0.00 -1.00 5 0.0066747-0.0166608 0.0150627 2387. 1.00 1.00 -0.00 6 0.0123828 0.0197993-0.0007463 2358. -1.00 -0.00 1.00 7 0.0090167-0.0166956-0.0081789 2343. -0.00 1.00 -1.00 8 0.0280446-0.0135366 0.0061357 2333. -0.00 2.00 -0.00 9 -0.0190364-0.0031415-0.0143274 2316. -0.00 -1.00 -1.00 10 -0.0264069-0.0130402-0.0023145 2280. 1.00 -1.00 -1.00 11 0.0016577-0.0265712 0.0038099 2266. 1.00 1.01 -1.00 12 0.0023362-0.0000106-0.0232742 2245. -1.00 -0.00 -1.00 13 0.0354130-0.0036808-0.0058447 2236. -1.00 2.00 -0.00 14 -0.0163838 0.0067891 0.0201969 2197. 1.00 -1.00 1.00 15 -0.0207029 0.0234294-0.0181326 2185. -1.00 -2.01 0.00 16 -0.0197386-0.0296743 0.0127458 2170. 1.99 0.00 -1.00 17 -0.0147221-0.0197677 0.0239930 2163. 2.00 0.00 -0.00 18 0.0230382-0.0234836-0.0051042 2156. 0.00 2.01 -1.00 19 0.0116929-0.0067625 0.0263475 2145. 1.00 1.01 1.00 20 -0.0337577-0.0229066 0.0096780 2142. 1.99 -1.00 -1.00 21 -0.0287404-0.0129871 0.0209160 2124. 1.99 -1.00 -0.00 22 -0.0156867 0.0333584-0.0068734 2120. -1.00 -2.01 1.00 23 -0.0404281-0.0062602-0.0053829 2113. 1.00 -2.00 -1.00 24 -0.0057121-0.0364481 0.0158000 2109. 1.99 1.01 -1.00 25 -0.0006977-0.0265581 0.0270769 2098. 2.00 1.01 -0.00 26 0.0330908-0.0036338 0.0173988 2096. 0.00 2.00 1.00 27 0.0304059-0.0136316-0.0170717 2077. -0.99 2.01 -1.00 28 -0.0420985 0.0203258-0.0091980 2049. 0.00 -3.01 0.00 29 -0.0173968-0.0296830-0.0105156 2031. 1.00 0.00 -2.00 30 -0.0100311-0.0198151-0.0225032 2030. -0.00 0.00 -2.00 31 0.0427687 0.0061966-0.0178348 2020. -1.99 2.00 0.00 32 -0.0039991 0.0265987 0.0194332 2019. 0.00 -1.00 2.00 33 -0.0494332 0.0104668 0.0027721 2015. 1.00 -3.01 0.00 34 -0.0477903-0.0161380 0.0066068 2013. 1.99 -2.00 -1.00 35 -0.0033529-0.0364613-0.0074461 2005. 1.00 1.01 -2.00 36 0.0257081-0.0135284 0.0294276 1986. 1.00 2.01 1.00 37 0.0097022 0.0098690-0.0352752 1979. -2.00 -0.00 -1.00 38 -0.0240603-0.0130294-0.0256010 1957. -0.00 -1.00 -2.00 39 -0.0314251-0.0229146-0.0135812 1957. 1.00 -1.00 -2.00 40 0.0237226 0.0030750-0.0321917 1953. -2.00 1.00 -1.00 41 -0.0370870 0.0302677 0.0020517 1947. 0.00 -3.01 1.00 42 -0.0347351 0.0302040-0.0211750 1946. -1.00 -3.01 0.00 43 -0.0247507-0.0395629 0.0014997 1932. 1.99 0.00 -2.00 44 -0.0106754 0.0433144 0.0043070 1928. -1.00 -2.01 2.00 45 0.0043171-0.0166533 0.0383596 1927. 2.00 1.01 1.00 46 -0.0107197-0.0463735 0.0046005 1926. 2.00 1.01 -2.00 47 -0.0297093 0.0401403-0.0099319 1919. -1.00 -3.01 1.00 48 -0.0180229 0.0333942 0.0163549 1918. -0.00 -2.01 2.00 49 0.0544636-0.0005277 0.0084729 1915. -1.00 3.00 1.00 50 -0.0026853-0.0099477-0.0345122 1907. -1.00 -0.00 -2.00 51 0.0444266-0.0204407-0.0139846 1904. -0.99 3.01 -1.00 52 0.0113583-0.0167441-0.0314181 1895. -1.00 1.00 -2.00 53 0.0471170-0.0104191 0.0204787 1889. 0.00 3.01 1.00 54 0.0377434-0.0037378-0.0290958 1872. -1.99 2.00 -1.00 55 -0.0411283-0.0327961 0.0217043 1869. 2.99 -1.00 -1.00 56 -0.0387796-0.0328060-0.0015730 1866. 1.99 -1.00 -2.00 57 -0.0568065 0.0006331 0.0147453 1855. 1.99 -3.01 0.00 58 0.0220743 0.0296639-0.0360233 1845. -2.99 -0.01 0.00 59 0.0167074 0.0031555 0.0376043 1841. 1.00 1.00 2.00 60 -0.0454540-0.0161393-0.0166568 1839. 1.00 -2.00 -2.00 PARAMETERS OF THE REDUCED CELL (ANGSTROEM & DEGREES) 58.00 63.86 63.86 81.30 90.00 90.00 # COORDINATES OF REC. BASIS VECTOR REDUCED CELL INDICES 1 -0.0074062-0.0098899 0.0120252 1.00 0.00 -0.00 2 0.0139976-0.0067555 0.0030651 0.00 -0.00 -1.00 3 0.0050368 0.0099300 0.0112689 0.00 1.00 0.00 ***** RESULTS FROM LOCAL INDEXING OF 3000 OBSERVED SPOTS ***** MAXIMUM MAGNITUDE OF INDEX DIFFERENCES ALLOWED 8 MAXIMUM ALLOWED DEVIATION FROM INTEGERAL INDICES 0.050 MIMINUM QUALITY OF INDICES FOR EACH SPOT IN A SUBTREE 0.80 QUALITY OF INDICES REQUIRED TO INCLUDE SECOND SUBTREE 0.00 NUMBER OF SUBTREES 44 SUBTREE POPULATION 1 2935 2 10 3 4 4 4 5 4 6 3 7 2 8 2 9 1 10 1 NUMBER OF ACCEPTED SPOTS FROM LARGEST SUBTREE 2935 ***** SELECTION OF THE INDEX ORIGIN OF THE REFLECTIONS ***** The origin of the reflection indices determined so far is 0,0,0 by default which is usually correct. In certain critical cases it may happen that this automatic choice is wrong which leads to misindexing of the reflections by a constant offset. You may replace the default by specifying INDEX_ORIGIN= h k l in the input file "XDS.INP" and rerun the IDXREF step. Below you find a list of possible alternatives together with a measure of their likelihood. QUALITY small values mean a high likelihood for this offset DELTA is the angle between given and refined beam direction XD,YD computed direct beam position (pixels) on detector given beam position (pixel): 726.74 837.17 X,Y,Z computed coordinates of the direct beam wave vector DH,DK,DL mean absolute difference between observed and fitted indices INDEX_ QUALITY DELTA XD YD X Y Z DH DK DL ORIGIN 0 0 0 2.5 0.3 732.9 839.6 0.0061 0.0024 1.0869 0.01 0.01 0.01 -1 0 -2 126.6 1.5 697.0 835.2 -0.0293 -0.0020 1.0866 0.13 0.26 0.10 SELECTED: INDEX_ORIGIN= 0 0 0 ***** REFINED SOLUTION BASED ON INDEXED REFLECTIONS IN SUBTREE # 1 ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 2935 INDEXED SPOTS REFINED PARAMETERS: DISTANCE AXIS BEAM CELL ORIENTATION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.25 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.30 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 58.349 64.312 64.189 81.290 90.037 90.046 REC. CELL PARAMETERS 0.017138 0.015731 0.015761 98.710 89.970 89.959 COORDINATES OF UNIT CELL A-AXIS -24.833 -33.766 40.593 COORDINATES OF UNIT CELL B-AXIS 11.718 44.946 44.481 COORDINATES OF UNIT CELL C-AXIS -54.459 33.533 -5.483 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999997 0.002596 -0.000450 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.000246 -0.000610 1.086956 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.63 DETECTOR ORIGIN (PIXELS) AT 733.18 840.25 CRYSTAL TO DETECTOR DISTANCE (mm) 190.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 ***** INDEXING OF OBSERVED SPOTS IN SPACE GROUP # 1 ***** 41647 OUT OF 47828 SPOTS INDEXED. 0 REJECTED REFLECTIONS (REASON: OVERLAP) 6181 REJECTED REFLECTIONS (REASON: TOO FAR FROM IDEAL POSITION) EXPECTED ERROR IN SPINDLE POSITION 0.044 DEGREES EXPECTED ERROR IN DETECTOR POSITION 0.32 PIXELS ***** REFINED SOLUTION IN SPACE GROUP P1 (#1) BASED ON THE REDUCED CELL ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 41647 INDEXED SPOTS REFINED PARAMETERS: DISTANCE AXIS BEAM CELL ORIENTATION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.29 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 58.005 63.894 63.801 81.281 90.030 90.013 REC. CELL PARAMETERS 0.017240 0.015834 0.015857 98.719 89.971 89.992 COORDINATES OF UNIT CELL A-AXIS -24.647 -33.593 40.356 COORDINATES OF UNIT CELL B-AXIS 11.729 44.575 44.248 COORDINATES OF UNIT CELL C-AXIS -54.114 33.377 -5.314 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999997 0.002053 -0.001472 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001673 -0.001907 1.086954 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.23 841.62 CRYSTAL TO DETECTOR DISTANCE (mm) 189.43 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 *********** 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 MAXIMUM_ALLOWED_CELL_AXIS_RELATIVE_ERROR= 0.03 MAXIMUM_ALLOWED_CELL_ANGLE_ERROR= 3.0 (Degrees) LATTICE- BRAVAIS- QUALITY UNIT CELL CONSTANTS (ANGSTROEM & DEGREES) CHARACTER LATTICE OF FIT a b c alpha beta gamma * 31 aP 0.0 58.0 63.8 63.9 81.3 90.0 90.0 * 44 aP 0.1 58.0 63.8 63.9 98.7 90.0 90.0 * 35 mP 0.5 63.8 58.0 63.9 90.0 98.7 90.0 * 20 mC 1.9 96.9 83.2 58.0 90.0 90.0 90.1 * 23 oC 2.3 83.2 96.9 58.0 90.0 90.0 89.9 * 25 mC 2.3 83.2 96.9 58.0 90.0 90.0 89.9 34 mP 92.1 58.0 63.9 63.8 98.7 90.0 90.0 33 mP 92.2 58.0 63.8 63.9 98.7 90.0 90.0 32 oP 92.4 58.0 63.8 63.9 98.7 90.0 90.0 21 tP 94.1 63.8 63.9 58.0 90.0 90.0 98.7 10 mC 196.6 86.2 86.2 63.9 83.6 96.4 95.4 14 mC 196.9 86.2 86.2 63.9 96.4 96.4 84.6 13 oC 197.0 86.2 86.2 63.9 96.4 96.4 84.6 11 tP 197.3 58.0 63.8 63.9 98.7 90.0 90.0 2 hR 198.6 86.2 86.3 113.0 97.9 82.2 122.3 4 hR 199.1 86.2 86.3 101.4 90.6 89.4 111.7 30 mC 210.6 63.8 133.9 58.0 90.0 90.0 70.6 41 mC 211.0 133.9 63.8 58.0 90.0 90.0 70.6 40 oC 211.2 63.8 133.9 58.0 90.0 90.0 109.4 22 hP 212.9 63.8 63.9 58.0 90.0 90.0 98.7 39 mC 250.0 140.1 58.0 63.9 90.0 97.9 65.6 37 mC 250.5 140.3 58.0 63.8 90.0 97.9 65.6 5 cI 273.9 86.3 86.2 83.2 61.2 61.1 68.3 3 cP 290.9 58.0 63.8 63.9 98.7 90.0 90.0 29 mC 341.5 58.0 140.1 63.9 82.1 90.0 65.6 28 mC 341.6 58.0 140.3 63.8 82.1 90.0 65.6 38 oC 341.8 58.0 140.1 63.9 82.1 90.0 114.4 36 oC 342.3 58.0 140.3 63.8 82.1 90.0 114.4 1 cF 356.7 101.4 101.4 112.9 107.1 107.0 110.2 12 hP 446.7 58.0 63.8 63.9 98.7 90.0 90.0 42 oI 461.1 58.0 63.8 145.9 107.7 113.4 90.0 27 mC 499.6 140.1 58.0 83.2 90.0 126.3 65.6 19 oI 501.4 58.0 83.2 112.9 89.9 59.1 90.0 15 tI 513.5 58.0 63.8 145.9 72.3 66.6 90.0 26 oF 532.8 58.0 140.1 140.3 72.8 114.4 114.4 18 tI 534.5 83.2 112.9 58.0 59.1 90.0 90.1 9 hR 762.7 58.0 86.2 201.2 86.2 106.8 132.3 6 tI 999.0 83.2 86.3 86.2 68.3 61.2 61.2 7 tI 999.0 86.3 86.2 83.2 61.2 61.2 68.3 8 oI 999.0 86.2 86.3 83.2 61.2 61.2 68.3 16 oF 999.0 86.2 86.2 145.9 87.6 119.5 84.6 17 mC 999.0 86.2 86.2 86.3 68.3 122.4 84.6 24 hR 999.0 145.8 96.9 58.0 90.0 66.6 109.3 43 mI 999.0 86.2 145.9 63.8 107.7 137.7 60.5 For protein crystals the possible space group numbers corresponding to each Bravais-type are given below for your convenience. Note, that reflection integration is based only on orientation and metric of the lattice. It does not require knowledge of the correct space group! Thus, if no such information is provided by the user in XDS.INP, reflections are integrated assuming a triclinic reduced cell lattice; the space group is assigned automatically or by the user in the last step (CORRECT) when integrated intensities are available. ****** 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] ***** REFINED SOLUTION BASED ON GIVEN CELL CONSTANTS AND SPACE GROUP ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 41647 INDEXED SPOTS REFINED PARAMETERS: DISTANCE AXIS BEAM CELL ORIENTATION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.35 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.067 96.779 57.938 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012038 0.010333 0.017260 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.820 11.113 49.441 COORDINATES OF UNIT CELL B-AXIS -42.347 77.856 38.876 COORDINATES OF UNIT CELL C-AXIS -24.628 -33.530 40.324 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001703 -0.001659 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001727 -0.001866 1.086954 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.94 839.69 DETECTOR ORIGIN (PIXELS) AT 731.19 841.57 CRYSTAL TO DETECTOR DISTANCE (mm) 189.19 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 ***** INDEXING OF OBSERVED SPOTS IN SPACE GROUP # 20 ***** 41659 OUT OF 47828 SPOTS INDEXED. 0 REJECTED REFLECTIONS (REASON: OVERLAP) 6169 REJECTED REFLECTIONS (REASON: TOO FAR FROM IDEAL POSITION) EXPECTED ERROR IN SPINDLE POSITION 0.044 DEGREES EXPECTED ERROR IN DETECTOR POSITION 0.35 PIXELS ***** DIFFRACTION PARAMETERS USED AT START OF INTEGRATION ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 41659 INDEXED SPOTS REFINED PARAMETERS: DISTANCE AXIS BEAM CELL ORIENTATION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.35 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.072 96.783 57.941 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012038 0.010332 0.017259 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.824 11.114 49.444 COORDINATES OF UNIT CELL B-AXIS -42.350 77.858 38.879 COORDINATES OF UNIT CELL C-AXIS -24.628 -33.533 40.325 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001707 -0.001661 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001726 -0.001895 1.086954 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.94 839.69 DETECTOR ORIGIN (PIXELS) AT 731.19 841.61 CRYSTAL TO DETECTOR DISTANCE (mm) 189.20 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 Maximum oscillation range to prevent angular overlap at high resolution limit assuming zero (!) mosaicity. Maximum oscillation range High resolution limit (degrees) (Angstrom) 3.65 4.00 2.74 3.00 1.82 2.00 0.91 1.00 cpu time used 140.3 sec elapsed wall-clock time 11.7 sec