***** 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-x839/BAZ2BA-x839_2_????.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= 83.40 96.70 57.90 90.000 90.000 90.000 AUTOINDEXING IS BASED ON 36115 OUT OF 36264 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 200 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 0.2335E+06 DIMENSION OF SPACE SPANNED BY DIFFERENCE VECTOR CLUSTERS 3 # COORDINATES OF REC. BASIS VECTOR LENGTH 1/LENGTH 1 -0.0039665-0.0081782 0.0146859 0.0172712 57.90 2 0.0130893-0.0088040-0.0013675 0.0158339 63.16 3 0.0099682 0.0094054 0.0079299 0.0158339 63.16 CLUSTER COORDINATES AND INDICES WITH RESPECT TO REC. LATTICE BASIS VECTORS # COORDINATES OF VECTOR CLUSTER FREQUENCY CLUSTER INDICES 1 -0.0130164 0.0087681 0.0014579 2484. 0.00 -1.00 0.00 2 -0.0100218-0.0094183-0.0078751 2440. 0.00 -0.00 -1.00 3 0.0038512 0.0082142-0.0146556 2418. -1.00 -0.01 -0.00 4 0.0230522 0.0005892 0.0063894 2411. -0.01 1.00 0.99 5 0.0091606-0.0170067 0.0131635 2346. 0.99 1.00 -0.00 6 -0.0138726-0.0175804 0.0067394 2301. 1.00 0.00 -1.00 7 -0.0168851 0.0006269 0.0160957 2287. 1.00 -0.99 0.01 8 0.0029976-0.0181054-0.0093628 2270. -0.00 0.99 -1.00 9 0.0269083 0.0088040-0.0082093 2239. -1.00 0.99 0.99 10 0.0008363 0.0264033-0.0053182 2186. -1.00 -1.00 1.00 11 -0.0061716-0.0011276-0.0225762 2171. -1.00 -0.01 -1.00 12 -0.0191773 0.0076387-0.0211614 2109. -1.00 -1.01 -1.00 13 0.0261352-0.0176341-0.0028438 2086. -0.00 2.00 -0.01 14 0.0076809 0.0164986-0.0293056 2052. -2.00 -0.02 0.00 15 -0.0299382 0.0094684 0.0175148 2032. 1.00 -1.99 0.01 16 -0.0222212 0.0257913-0.0118653 2023. -1.00 -2.00 0.00 17 -0.0068637 0.0099131 0.0240093 2019. 1.00 -0.98 1.00 18 -0.0361146 0.0081846-0.0051702 2018. 0.00 -2.00 -1.00 19 -0.0238890-0.0269108-0.0011508 1995. 1.00 -0.00 -2.00 20 -0.0177426-0.0258003 0.0213936 1993. 2.00 0.01 -1.00 21 -0.0052505 0.0251230-0.0278395 1979. -1.99 -1.00 0.00 22 -0.0200258-0.0187397-0.0158063 1977. 0.00 -0.01 -2.00 23 -0.0369239-0.0181398 0.0002629 1958. 1.00 -1.00 -1.99 24 0.0047258 0.0345761-0.0199223 1949. -1.99 -1.01 1.00 25 0.0160740-0.0269340-0.0108143 1948. -0.01 1.99 -1.01 26 -0.0330557-0.0099579-0.0144103 1947. 0.00 -1.00 -2.00 27 -0.0122153 0.0352332-0.0038054 1946. -0.99 -2.00 1.01 28 0.0322148-0.0164334 0.0197025 1931. 0.99 2.01 0.99 29 0.0400307-0.0000334-0.0095644 1931. -1.00 2.00 0.99 30 0.0307915 0.0169892-0.0228182 1927. -2.00 0.99 0.99 31 0.0207636 0.0076747-0.0307442 1899. -2.00 0.98 -0.00 32 0.0108274 0.0357011 0.0026398 1891. -0.99 -1.00 2.00 33 0.0069886 0.0275497 0.0172042 1884. -0.00 -0.99 2.00 34 -0.0161323-0.0106378-0.0304485 1852. -0.99 -0.01 -2.00 35 -0.0292282-0.0017539-0.0289609 1833. -0.99 -1.01 -2.00 36 -0.0277540-0.0351816 0.0134940 1814. 2.00 0.01 -2.00 37 -0.0199317 0.0187505 0.0254836 1804. 1.01 -1.99 1.01 38 -0.0152085 0.0157759-0.0358364 1797. -1.99 -1.01 -1.00 39 -0.0408100-0.0263741 0.0148852 1789. 2.00 -0.99 -2.00 40 0.0182814-0.0339214 0.0265753 1788. 2.00 2.00 0.00 41 -0.0021523 0.0069437-0.0372730 1778. -2.00 -0.01 -1.00 42 0.0060481-0.0363618-0.0187021 1775. -0.00 1.99 -2.01 43 0.0030123 0.0195856 0.0317614 1758. 0.99 -1.00 2.01 44 -0.0392130 0.0264702 0.0039997 1754. -0.01 -3.00 0.00 45 0.0147141 0.0439016-0.0120248 1741. -1.99 -1.00 2.00 46 0.0460750 0.0012181 0.0131461 1740. 0.00 2.00 2.00 47 -0.0491851 0.0169612-0.0039023 1739. -0.00 -2.99 -1.00 48 0.0439047 0.0081166-0.0242212 1738. -2.00 1.99 0.99 49 -0.0352729 0.0345535-0.0106193 1736. -1.00 -3.00 -0.00 50 -0.0083003 0.0433678-0.0186271 1735. -2.00 -2.00 1.00 51 0.0500111 0.0094201-0.0014469 1734. -0.99 1.99 2.00 52 -0.0022237 0.0445217 0.0040230 1715. -0.99 -2.00 2.00 53 -0.0452217 0.0250969-0.0185800 1701. -1.00 -2.99 -1.00 54 0.0109551-0.0019535-0.0385641 1680. -1.99 1.00 -1.00 55 -0.0253337 0.0440882-0.0026368 1659. -1.00 -3.00 1.00 56 -0.0338915-0.0363367-0.0090320 1658. 1.00 -0.00 -3.00 57 0.0300132 0.0282783 0.0236223 1650. -0.01 0.00 3.00 58 -0.0282299 0.0245314-0.0345753 1650. -2.00 -2.00 -1.00 59 -0.0531441 0.0088388 0.0107602 1641. 0.99 -3.00 -1.00 60 -0.0421262 0.0069215-0.0278407 1627. -1.00 -2.00 -2.00 PARAMETERS OF THE REDUCED CELL (ANGSTROEM & DEGREES) 57.90 63.85 63.85 81.55 90.00 90.00 # COORDINATES OF REC. BASIS VECTOR REDUCED CELL INDICES 1 -0.0039665-0.0081782 0.0146859 -1.00 0.00 0.00 2 0.0130893-0.0088040-0.0013675 -0.00 1.00 -0.00 3 0.0099682 0.0094054 0.0079299 0.00 -0.00 -1.00 ***** 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 65 SUBTREE POPULATION 1 2871 2 8 3 7 4 7 5 6 6 6 7 6 8 5 9 4 10 4 NUMBER OF ACCEPTED SPOTS FROM LARGEST SUBTREE 2871 ***** 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 0.3 732.8 839.6 0.0060 0.0024 1.0869 0.04 0.05 0.04 0 1 -1 26.3 1.0 709.5 843.5 -0.0170 0.0062 1.0868 0.26 0.10 0.13 SELECTED: INDEX_ORIGIN= 0 0 0 ***** REFINED SOLUTION BASED ON INDEXED REFLECTIONS IN SUBTREE # 1 ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 2871 INDEXED SPOTS REFINED PARAMETERS: DISTANCE AXIS BEAM CELL ORIENTATION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.97 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 2.19 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 55.199 61.090 60.709 81.705 90.047 90.134 REC. CELL PARAMETERS 0.018116 0.016542 0.016646 98.295 89.972 89.871 COORDINATES OF UNIT CELL A-AXIS 12.109 26.578 -46.839 COORDINATES OF UNIT CELL B-AXIS 45.069 -39.809 -10.769 COORDINATES OF UNIT CELL C-AXIS -31.862 -41.006 -31.447 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999974 -0.001076 -0.007132 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.016082 -0.001827 1.086836 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.77 839.62 DETECTOR ORIGIN (PIXELS) AT 717.26 841.39 CRYSTAL TO DETECTOR DISTANCE (mm) 180.34 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 !!! WARNING !!! REFINEMENT DID NOT CONVERGE LAST CORRECTION SHIFT WAS 1.5E-03 (should be < 1.0E-03) ***** INDEXING OF OBSERVED SPOTS IN SPACE GROUP # 1 ***** 32959 OUT OF 36115 SPOTS INDEXED. 0 REJECTED REFLECTIONS (REASON: OVERLAP) 3156 REJECTED REFLECTIONS (REASON: TOO FAR FROM IDEAL POSITION) EXPECTED ERROR IN SPINDLE POSITION 0.112 DEGREES EXPECTED ERROR IN DETECTOR POSITION 0.36 PIXELS ***** REFINED SOLUTION IN SPACE GROUP P1 (#1) BASED ON THE REDUCED CELL ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 32959 INDEXED SPOTS REFINED PARAMETERS: DISTANCE AXIS BEAM CELL ORIENTATION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.36 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.11 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 57.904 64.039 63.683 81.569 89.980 90.016 REC. CELL PARAMETERS 0.017270 0.015786 0.015874 98.431 90.023 89.981 COORDINATES OF UNIT CELL A-AXIS 13.146 27.583 -49.185 COORDINATES OF UNIT CELL B-AXIS 47.776 -41.355 -10.402 COORDINATES OF UNIT CELL C-AXIS -32.458 -43.615 -33.161 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999996 0.002510 -0.001369 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001735 -0.000983 1.086954 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 733.03 839.62 DETECTOR ORIGIN (PIXELS) AT 731.28 840.62 CRYSTAL TO DETECTOR DISTANCE (mm) 189.39 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 * 44 aP 0.0 57.9 63.7 64.0 98.4 90.0 90.0 * 31 aP 0.2 57.9 63.7 64.0 81.6 90.0 90.0 * 35 mP 0.4 63.7 57.9 64.0 90.0 98.4 90.0 * 25 mC 6.8 83.4 96.7 57.9 90.0 90.0 89.7 * 23 oC 7.1 83.4 96.7 57.9 90.0 90.0 89.7 * 20 mC 7.3 96.7 83.4 57.9 90.0 90.0 90.3 34 mP 89.3 57.9 64.0 63.7 98.4 90.0 90.0 33 mP 89.4 57.9 63.7 64.0 98.4 90.0 90.0 32 oP 89.5 57.9 63.7 64.0 98.4 90.0 90.0 21 tP 96.3 63.7 64.0 57.9 90.0 90.0 98.4 14 mC 193.8 86.1 86.1 64.0 96.2 96.2 84.6 10 mC 194.0 86.1 86.1 64.0 83.8 96.2 95.4 13 oC 194.1 86.1 86.1 64.0 96.2 96.2 84.6 11 tP 194.3 57.9 63.7 64.0 98.4 90.0 90.0 4 hR 200.6 86.1 86.3 101.5 91.0 89.3 111.8 2 hR 201.1 86.1 86.3 112.7 98.0 82.3 122.1 41 mC 213.4 134.4 63.7 57.9 90.0 90.0 70.5 40 oC 213.6 63.7 134.4 57.9 90.0 90.0 109.5 30 mC 213.6 63.7 134.4 57.9 90.0 90.0 70.5 22 hP 220.3 63.7 64.0 57.9 90.0 90.0 98.4 39 mC 250.0 139.9 57.9 64.0 90.0 97.7 65.6 37 mC 250.0 140.5 57.9 63.7 90.0 97.7 65.7 5 cI 278.1 86.3 86.1 83.4 61.2 60.9 68.3 3 cP 289.8 57.9 63.7 64.0 98.4 90.0 90.0 38 oC 339.1 57.9 139.9 64.0 82.3 90.0 114.4 29 mC 339.2 57.9 139.9 64.0 82.3 90.0 65.6 36 oC 339.2 57.9 140.5 63.7 82.3 90.0 114.3 28 mC 339.3 57.9 140.5 63.7 82.3 90.0 65.7 1 cF 362.0 101.6 101.5 112.7 107.3 106.8 110.5 12 hP 443.9 57.9 63.7 64.0 98.4 90.0 90.0 42 oI 463.3 57.9 63.7 146.3 107.9 113.3 90.0 27 mC 500.1 139.9 57.9 83.4 90.0 126.3 65.6 19 oI 506.9 57.9 83.4 112.7 89.7 59.1 90.0 15 tI 515.7 57.9 63.7 146.3 72.1 66.7 90.0 26 oF 535.9 57.9 139.9 140.6 73.0 114.3 114.4 18 tI 542.7 83.4 112.7 57.9 59.1 90.0 90.3 9 hR 765.7 57.9 86.1 201.8 86.4 106.7 132.3 6 tI 999.0 83.4 86.3 86.1 68.3 61.2 60.9 7 tI 999.0 86.3 86.1 83.4 61.2 60.9 68.3 8 oI 999.0 86.1 86.3 83.4 60.9 61.2 68.3 16 oF 999.0 86.1 86.1 146.3 87.8 119.5 84.6 17 mC 999.0 86.1 86.1 86.3 68.3 122.1 84.6 24 hR 999.0 145.9 96.7 57.9 90.0 66.6 109.1 43 mI 999.0 86.1 146.3 63.7 107.9 137.7 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 32959 INDEXED SPOTS REFINED PARAMETERS: DISTANCE AXIS BEAM CELL ORIENTATION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.72 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.11 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.528 96.803 57.976 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011972 0.010330 0.017248 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.197 2.611 23.207 COORDINATES OF UNIT CELL B-AXIS -15.396 85.028 43.636 COORDINATES OF UNIT CELL C-AXIS -13.332 -27.653 49.181 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004378 0.001082 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000879 -0.001200 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.95 839.65 DETECTOR ORIGIN (PIXELS) AT 732.06 840.87 CRYSTAL TO DETECTOR DISTANCE (mm) 189.62 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 ***** 33057 OUT OF 36115 SPOTS INDEXED. 0 REJECTED REFLECTIONS (REASON: OVERLAP) 3058 REJECTED REFLECTIONS (REASON: TOO FAR FROM IDEAL POSITION) EXPECTED ERROR IN SPINDLE POSITION 0.106 DEGREES EXPECTED ERROR IN DETECTOR POSITION 0.70 PIXELS ***** DIFFRACTION PARAMETERS USED AT START OF INTEGRATION ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 33057 INDEXED SPOTS REFINED PARAMETERS: DISTANCE AXIS BEAM CELL ORIENTATION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.70 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.11 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.510 96.779 57.967 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011975 0.010333 0.017251 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.172 2.598 23.232 COORDINATES OF UNIT CELL B-AXIS -15.396 85.006 43.625 COORDINATES OF UNIT CELL C-AXIS -13.351 -27.651 49.167 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999989 0.004359 0.001437 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000526 -0.001286 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.66 DETECTOR ORIGIN (PIXELS) AT 732.43 840.96 CRYSTAL TO DETECTOR DISTANCE (mm) 189.58 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) 4.07 4.00 3.05 3.00 2.03 2.00 1.02 1.00 cpu time used 136.8 sec elapsed wall-clock time 12.0 sec