***** IDXREF ***** (VERSION Jun 1, 2017 BUILT=20170920) 30-Jan-2018 INPUT PARAMETER VALUES ---------------------- NAME_TEMPLATE_OF_DATA_FRAMES=/home/disk2/tempcollect/Mandeep/20180129a/AV5_USP5a_2_1_01/images/AV5_USP5a_screen_0???.img STARTING_ANGLE= 0.0000 STARTING_FRAME= 1 NX= 2048 NY= 2048 QX= 0.100000 QY= 0.100000 DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= -60.676 ORGX= 1000.65 ORGY= 1005.97 NUMBER OF DETECTOR SEGMENTS 1 SEGMENT= 1 2048 1 2048 ! 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= 1.541780 INCIDENT_BEAM_DIRECTION= 0.001000 0.001000 -1.000000 ROTATION_AXIS= -0.002000 1.000000 -0.006000 OSCILLATION_RANGE= 1.0000 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= 16 UNIT_CELL_CONSTANTS= 48.60 49.90 56.30 90.000 90.000 90.000 AUTOINDEXING IS BASED ON 4652 OUT OF 4656 SPOTS WITHIN THE ALLOWED RESOLUTION RANGES OF THE FOLLOWING DATA IMAGES: SPOT_RANGE= 1 5 SPOT_RANGE= 46 50 SPOT_RANGE= 91 95 ***** 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 0.6414E-02 OBSERVED BASIS CELL VOLUME 0.1365E+06 DIMENSION OF SPACE SPANNED BY DIFFERENCE VECTOR CLUSTERS 3 # COORDINATES OF REC. BASIS VECTOR LENGTH 1/LENGTH 1 0.0135068-0.0117744 0.0101147 0.0205761 48.60 2 0.0085718-0.0050989-0.0173819 0.0200401 49.90 3 0.0110374 0.0138477 0.0013809 0.0177620 56.30 CLUSTER COORDINATES AND INDICES WITH RESPECT TO REC. LATTICE BASIS VECTORS # COORDINATES OF VECTOR CLUSTER FREQUENCY CLUSTER INDICES 1 0.0106733 0.0137019 0.0013851 1458. -0.01 -0.01 0.98 2 -0.0024480 0.0253702-0.0085571 1432. -0.99 -0.00 0.99 3 -0.0131621 0.0117367-0.0098955 1254. -0.98 -0.00 0.01 4 0.0107687-0.0304784-0.0084338 1094. 0.99 0.98 -1.00 5 0.0083755 0.0391435-0.0071701 1088. -0.99 -0.01 1.98 6 -0.0024336-0.0188045-0.0183345 1059. 0.01 0.98 -0.99 7 -0.0000039-0.0441579-0.0098756 1032. 0.99 0.99 -1.98 8 -0.0049380 0.0508306-0.0171660 889. -1.98 -0.01 1.98 9 0.0157439-0.0371341 0.0185748 871. 1.98 0.00 -1.00 10 0.0082531-0.0050936-0.0169904 870. -0.00 0.98 -0.01 11 -0.0132727-0.0325503-0.0198400 858. 0.01 0.99 -1.98 12 -0.0216552-0.0274943-0.0028138 840. 0.01 0.01 -1.98 13 0.0133171-0.0558518 0.0001377 827. 1.98 0.99 -1.98 14 -0.0109016-0.0579421-0.0112664 814. 0.99 0.99 -2.97 15 -0.0241801-0.0020296-0.0114066 777. -0.99 0.00 -0.98 16 -0.0050400 0.0066441-0.0270132 774. -0.99 0.98 -0.00 17 0.0059949 0.0645742-0.0158524 763. -1.98 -0.01 2.97 18 -0.0024004 0.0696002 0.0012679 758. -1.98 -0.99 2.98 19 0.0192613 0.0529356-0.0057184 742. -0.99 -0.01 2.97 20 0.0241124-0.0422292 0.0015473 717. 1.98 0.98 -1.00 21 0.0215873-0.0168111-0.0070945 667. 0.99 0.98 -0.01 22 -0.0084819-0.0833438-0.0026087 647. 1.98 0.99 -3.97 23 0.0182699-0.0625390 0.0272247 646. 2.97 0.01 -1.99 24 -0.0242499-0.0463103-0.0212644 640. 0.01 0.99 -2.97 25 -0.0217704-0.0717081-0.0126794 640. 1.00 0.99 -3.96 26 0.0083955-0.0493365-0.0269404 639. 1.00 1.97 -1.99 27 -0.0157452-0.0071172-0.0286198 631. -0.99 0.99 -0.99 28 -0.0023887-0.0630395-0.0283836 626. 1.00 1.98 -2.97 29 -0.0073962 0.0762645-0.0258509 624. -2.97 -0.01 2.98 30 0.0169001 0.0783308-0.0144992 622. -1.99 -0.01 3.97 31 0.0057613 0.0203390-0.0256587 621. -0.99 0.98 0.98 32 -0.0266298 0.0234623-0.0200128 618. -1.98 -0.00 0.01 33 0.0108635-0.0746828-0.0183463 617. 1.99 1.97 -2.98 34 0.0157866-0.0813045 0.0086972 612. 2.97 0.99 -2.98 35 0.0266201-0.0676279 0.0101734 610. 2.97 0.99 -1.99 36 0.0217711-0.0610284-0.0170087 602. 1.99 1.98 -1.99 37 0.0193558 0.0971184 0.0040742 560. -1.99 -1.00 4.96 38 -0.0133792-0.0767920-0.0298315 558. 1.00 1.98 -3.97 39 0.0000079-0.0884252-0.0197982 557. 1.99 1.98 -3.97 40 0.0242475-0.0863960-0.0084093 554. 2.98 1.98 -2.98 41 0.0035733 0.0899951-0.0244781 550. -2.97 -0.01 3.97 42 0.0301403 0.0667027-0.0043948 549. -1.00 -0.01 3.96 43 -0.0048206 0.0950177-0.0073824 548. -2.97 -0.99 3.97 44 0.0291104-0.0488567 0.0286936 544. 2.97 -0.00 -1.00 45 0.0075400-0.0320621 0.0357850 541. 1.99 -0.98 -0.99 46 0.0326908 0.0412409 0.0042132 527. -0.00 -0.01 2.97 47 -0.0352466-0.0157993-0.0128594 521. -0.99 0.00 -1.98 48 0.0182382-0.0182763 0.0373308 517. 1.98 -0.99 -0.00 49 0.0132327-0.1000839-0.0097764 514. 2.97 1.98 -3.97 50 0.0050356 0.0376368 0.0370499 511. -0.00 -1.97 1.99 51 0.0192018 0.0087295-0.0156338 501. -0.00 0.98 0.99 52 0.0060870 0.1087645-0.0059752 501. -2.97 -0.99 4.96 53 0.0378018-0.0096922 0.0213926 500. 1.99 0.00 0.99 54 0.0277798 0.0921196-0.0130587 494. -1.99 -0.01 4.96 55 0.0144058 0.1037363-0.0231014 494. -2.98 -0.01 4.96 56 -0.0108867-0.1021773-0.0211558 490. 1.99 1.98 -4.96 57 0.0033544 0.0458014-0.0344030 489. -1.99 0.98 1.98 58 0.0167055 0.0342111-0.0243276 487. -1.00 0.98 1.98 59 0.0182331-0.1067312 0.0172705 485. 3.96 1.00 -3.97 60 0.0291331-0.0930420 0.0187961 484. 3.97 0.99 -2.98 PARAMETERS OF THE REDUCED CELL (ANGSTROEM & DEGREES) 48.60 49.90 56.30 90.00 90.00 90.00 # COORDINATES OF REC. BASIS VECTOR REDUCED CELL INDICES 1 0.0135068-0.0117744 0.0101147 1.00 0.00 -0.00 2 0.0085718-0.0050989-0.0173819 0.00 1.00 -0.00 3 0.0110374 0.0138477 0.0013809 -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 14 SUBTREE POPULATION 1 2987 2 1 3 1 4 1 5 1 6 1 7 1 8 1 9 1 10 1 NUMBER OF ACCEPTED SPOTS FROM LARGEST SUBTREE 2987 ***** 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): 1001.26 1006.57 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 1.0 0.0 1001.5 1006.8 0.0009 0.0009 -0.6486 0.08 0.08 0.08 0 0 1 28.2 1.3 995.1 993.8 -0.0059 -0.0130 -0.6484 0.16 0.24 0.21 SELECTED: INDEX_ORIGIN= 0 0 0 ***** REFINED SOLUTION BASED ON INDEXED REFLECTIONS IN SUBTREE # 1 ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 2978 INDEXED SPOTS REFINED PARAMETERS: AXIS BEAM ORIENTATION CELL POSITION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.93 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.75 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 48.606 49.948 56.270 90.021 89.983 89.997 REC. CELL PARAMETERS 0.020574 0.020021 0.017772 89.979 90.017 90.003 COORDINATES OF UNIT CELL A-AXIS 31.865 -27.911 23.836 COORDINATES OF UNIT CELL B-AXIS 21.337 -12.664 -43.350 COORDINATES OF UNIT CELL C-AXIS 35.041 43.800 4.476 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS -0.002495 0.999995 -0.002183 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001036 0.001582 -0.648598 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1001.58 1006.82 DETECTOR ORIGIN (PIXELS) AT 1000.62 1005.36 CRYSTAL TO DETECTOR DISTANCE (mm) -60.04 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 ***** 4338 OUT OF 4652 SPOTS INDEXED. 0 REJECTED REFLECTIONS (REASON: OVERLAP) 314 REJECTED REFLECTIONS (REASON: TOO FAR FROM IDEAL POSITION) EXPECTED ERROR IN SPINDLE POSITION 0.304 DEGREES EXPECTED ERROR IN DETECTOR POSITION 0.64 PIXELS ***** REFINED SOLUTION IN SPACE GROUP P1 (#1) BASED ON THE REDUCED CELL ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 4338 INDEXED SPOTS REFINED PARAMETERS: AXIS BEAM ORIENTATION CELL POSITION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.60 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.30 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 48.599 49.943 56.267 90.023 89.995 90.019 REC. CELL PARAMETERS 0.020577 0.020023 0.017772 89.977 90.005 89.981 COORDINATES OF UNIT CELL A-AXIS 31.856 -27.937 23.802 COORDINATES OF UNIT CELL B-AXIS 21.330 -12.597 -43.366 COORDINATES OF UNIT CELL C-AXIS 35.031 43.798 4.534 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS -0.003024 0.999994 -0.001484 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001000 0.001746 -0.648598 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1001.58 1006.81 DETECTOR ORIGIN (PIXELS) AT 1000.66 1005.19 CRYSTAL TO DETECTOR DISTANCE (mm) -60.07 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 48.6 49.9 56.3 90.0 90.0 90.0 * 44 aP 0.1 48.6 49.9 56.3 90.0 90.0 90.0 * 35 mP 0.3 49.9 48.6 56.3 90.0 90.0 90.0 * 34 mP 0.3 48.6 56.3 49.9 90.0 90.0 90.0 * 33 mP 0.5 48.6 49.9 56.3 90.0 90.0 90.0 * 32 oP 0.5 48.6 49.9 56.3 90.0 90.0 90.0 * 10 mC 28.2 69.7 69.7 56.3 90.0 90.0 91.6 * 13 oC 28.4 69.7 69.7 56.3 90.0 90.0 88.4 * 14 mC 28.4 69.7 69.7 56.3 90.0 90.0 88.4 * 11 tP 28.6 48.6 49.9 56.3 90.0 90.0 90.0 20 mC 142.3 75.2 75.2 48.6 90.0 90.0 96.8 23 oC 142.5 75.2 75.2 48.6 90.0 90.0 83.2 25 mC 142.5 75.2 75.2 48.6 90.0 90.0 83.2 21 tP 142.7 49.9 56.3 48.6 90.0 90.0 90.0 2 hR 170.5 69.7 74.3 89.6 96.9 88.8 117.1 4 hR 170.8 69.7 74.3 89.5 96.9 88.8 117.1 3 cP 171.1 48.6 49.9 56.3 90.0 90.0 90.0 39 mC 249.9 111.1 48.6 56.3 90.0 90.0 64.1 29 mC 250.0 48.6 111.1 56.3 90.0 90.0 64.1 28 mC 250.1 48.6 122.6 49.9 90.0 90.0 66.6 38 oC 250.2 48.6 111.1 56.3 90.0 90.0 115.9 37 mC 250.3 122.6 48.6 49.9 90.0 90.0 66.6 36 oC 250.5 48.6 122.6 49.9 90.0 90.0 113.4 30 mC 263.8 49.9 123.1 48.6 90.0 90.0 66.1 41 mC 264.0 123.1 49.9 48.6 90.0 90.0 66.1 40 oC 264.1 49.9 123.1 48.6 90.0 90.0 113.9 12 hP 278.2 48.6 49.9 56.3 90.0 90.0 90.0 5 cI 337.2 74.4 69.7 75.2 61.6 55.5 62.9 22 hP 406.3 49.9 56.3 48.6 90.0 90.0 90.0 1 cF 420.3 89.5 89.6 89.6 112.2 102.2 114.3 27 mC 499.8 111.1 48.6 75.2 90.0 126.6 64.1 42 oI 514.1 48.6 49.9 132.3 112.1 111.5 90.0 15 tI 528.1 48.6 49.9 132.3 67.9 68.5 90.0 26 oF 624.5 48.6 111.1 122.6 80.0 113.4 115.9 19 oI 642.0 48.6 75.2 89.6 84.3 57.2 90.0 18 tI 766.7 75.2 89.6 48.6 57.2 90.0 95.7 9 hR 777.6 48.6 69.7 182.6 90.6 105.4 134.2 6 tI 999.0 75.2 74.4 69.7 62.9 61.6 55.5 7 tI 999.0 74.4 69.7 75.2 61.6 55.5 62.9 8 oI 999.0 69.7 74.4 75.2 55.5 61.6 62.9 16 oF 999.0 69.7 69.7 132.3 90.8 121.8 88.4 17 mC 999.0 69.7 69.7 74.4 62.9 117.1 88.4 24 hR 999.0 124.5 75.2 48.6 90.0 67.0 101.2 43 mI 999.0 69.7 132.3 49.9 112.1 135.8 58.2 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 4338 INDEXED SPOTS REFINED PARAMETERS: AXIS BEAM ORIENTATION CELL POSITION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.61 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.30 SPACE GROUP NUMBER 16 UNIT CELL PARAMETERS 48.594 49.939 56.265 90.000 90.000 90.000 REC. CELL PARAMETERS 0.020579 0.020024 0.017773 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 31.857 -27.937 23.792 COORDINATES OF UNIT CELL B-AXIS -21.336 12.596 43.359 COORDINATES OF UNIT CELL C-AXIS -35.034 -43.795 -4.517 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS -0.002981 0.999994 -0.001556 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000969 0.001713 -0.648598 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1001.58 1006.81 DETECTOR ORIGIN (PIXELS) AT 1000.68 1005.22 CRYSTAL TO DETECTOR DISTANCE (mm) -60.06 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 # 16 ***** 4340 OUT OF 4652 SPOTS INDEXED. 0 REJECTED REFLECTIONS (REASON: OVERLAP) 312 REJECTED REFLECTIONS (REASON: TOO FAR FROM IDEAL POSITION) EXPECTED ERROR IN SPINDLE POSITION 0.299 DEGREES EXPECTED ERROR IN DETECTOR POSITION 0.61 PIXELS ***** DIFFRACTION PARAMETERS USED AT START OF INTEGRATION ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 4340 INDEXED SPOTS REFINED PARAMETERS: AXIS BEAM ORIENTATION CELL POSITION STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.61 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.30 SPACE GROUP NUMBER 16 UNIT CELL PARAMETERS 48.591 49.935 56.263 90.000 90.000 90.000 REC. CELL PARAMETERS 0.020580 0.020026 0.017774 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 31.855 -27.935 23.790 COORDINATES OF UNIT CELL B-AXIS -21.334 12.594 43.356 COORDINATES OF UNIT CELL C-AXIS -35.032 -43.794 -4.517 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS -0.002984 0.999994 -0.001542 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000977 0.001674 -0.648598 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1001.57 1006.82 DETECTOR ORIGIN (PIXELS) AT 1000.67 1005.27 CRYSTAL TO DETECTOR DISTANCE (mm) -60.05 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) 4.74 4.00 3.56 3.00 2.37 2.00 1.19 1.00 cpu time used 3.7 sec elapsed wall-clock time 3.7 sec