***** CORRECT ***** (VERSION Nov 1, 2016 BUILT=20161205) 19-Dec-2016 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 1 as used in the INTEGRATE step UNIT_CELL_CONSTANTS= 37.195 78.831 79.106 90.078 90.140 90.082 as used by INTEGRATE FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 1000000 MINPK= 75.00000 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 41.000 1.332 NAME_TEMPLATE_OF_DATA_FRAMES=/home/teach02/Data_Protein_FG/2014/Jaromir-Marek/160112-Vyuka-Lyso-HD-/Images/160112-Vyuka-Lyso-HD-1???.img SMV DATA_RANGE= 1 600 ROTATION_AXIS= -0.000824 0.999995 -0.003007 OSCILLATION_RANGE= 0.200000 STARTING_ANGLE= -72.800 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 1.541870 INCIDENT_BEAM_DIRECTION= -0.000803 0.001860 0.648560 FRACTION_OF_POLARIZATION= 0.500 POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000 AIR= 0.00134 DETECTOR=SATURN SILICON= 14.127686 SENSOR_THICKNESS= 0.000000 NUMBER OF DETECTOR SEGMENTS 1 NX= 1042 NY= 1042 QX= 0.090000 QY= 0.090000 ORGX= 523.32 ORGY= 523.14 DETECTOR_DISTANCE= -43.000 DIRECTION_OF_DETECTOR_X-AXIS= -0.95630 0.00000 0.29237 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 BEAM_DIVERGENCE_E.S.D.= 0.193 REFLECTING_RANGE_E.S.D.= 0.227 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=FALSE CORRECTIONS= DECAY MODULATION ABSORPTION REFERENCE_DATA_SET= FIT_B-FACTOR_TO_REFERENCE_DATA_SET=FALSE 99598 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 ... 600 41 OVERLOADED REFLECTIONS (IGNORED) 94 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES OR TOO CLOSE TO ROTATION AXIS (IGNORED) 99463 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= 0 (0: unknown symmetry and unit cell) UNIT_CELL_CONSTANTS= 0.00 0.00 0.00 0.000 0.000 0.000 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= 20.00 2.01 (Angstrom) for space group determination NUMBER OF ACCEPTED REFLECTIONS FOR CALCULATING Rmeas 48290 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 37.1 78.7 78.9 89.9 90.0 89.9 -1 0 0 0 0 1 0 0 0 0 -1 0 * 44 aP 0.8 37.1 78.7 78.9 90.1 90.0 90.1 1 0 0 0 0 1 0 0 0 0 1 0 * 35 mP 2.7 78.7 37.1 78.9 90.0 90.1 90.1 0 -1 0 0 -1 0 0 0 0 0 -1 0 * 34 mP 4.6 37.1 78.9 78.7 90.1 90.1 90.0 -1 0 0 0 0 0 -1 0 0 -1 0 0 * 33 mP 5.0 37.1 78.7 78.9 90.1 90.0 90.1 1 0 0 0 0 1 0 0 0 0 1 0 * 32 oP 5.8 37.1 78.7 78.9 90.1 90.0 90.1 1 0 0 0 0 1 0 0 0 0 1 0 * 20 mC 11.5 111.5 111.4 37.1 90.0 90.1 90.1 0 1 -1 0 0 1 1 0 1 0 0 0 * 23 oC 13.8 111.4 111.5 37.1 89.9 90.0 89.9 0 1 1 0 0 -1 1 0 1 0 0 0 * 25 mC 13.8 111.4 111.5 37.1 89.9 90.0 89.9 0 1 1 0 0 -1 1 0 1 0 0 0 * 21 tP 16.9 78.7 78.9 37.1 90.0 90.1 90.1 0 1 0 0 0 0 1 0 1 0 0 0 39 mC 250.4 161.7 37.1 78.9 90.0 90.1 76.8 -1 -2 0 0 -1 0 0 0 0 0 -1 0 29 mC 251.5 37.1 161.7 78.9 89.9 90.0 76.8 -1 0 0 0 -1 -2 0 0 0 0 1 0 37 mC 251.6 162.1 37.1 78.7 89.9 90.1 76.8 1 0 -2 0 1 0 0 0 0 -1 0 0 28 mC 251.7 37.1 162.1 78.7 89.9 90.1 76.8 1 0 0 0 1 0 -2 0 0 1 0 0 38 oC 253.5 37.1 161.7 78.9 89.9 90.0 103.2 -1 0 0 0 1 2 0 0 0 0 -1 0 36 oC 254.7 37.1 162.1 78.7 89.9 89.9 103.2 1 0 0 0 -1 0 2 0 0 -1 0 0 27 mC 498.0 161.7 37.1 111.4 90.0 133.4 76.8 1 2 0 0 1 0 0 0 0 -1 -1 0 19 oI 509.1 37.1 111.4 117.5 89.9 71.7 90.0 1 0 0 0 0 -1 -1 0 1 1 -1 0 26 oF 620.0 37.1 161.7 162.1 86.9 103.2 103.2 -1 0 0 0 1 2 0 0 1 0 -2 0 18 tI 631.0 111.4 117.5 37.1 71.7 90.0 90.1 0 -1 -1 0 -1 -1 1 0 -1 0 0 0 1 cF 999.0 117.4 117.4 117.5 95.8 95.6 143.1 -1 -1 -1 0 -1 1 1 0 1 1 -1 0 2 hR 999.0 87.0 87.2 117.6 118.3 61.9 100.5 -1 -1 0 0 1 0 -1 0 1 -1 1 0 3 cP 999.0 37.1 78.7 78.9 90.1 90.0 89.9 1 0 0 0 0 -1 0 0 0 0 -1 0 5 cI 999.0 87.2 87.1 111.4 50.3 50.2 79.6 1 0 -1 0 1 -1 0 0 0 -1 -1 0 4 hR 999.0 87.0 87.2 117.4 118.2 61.9 100.4 1 1 0 0 -1 0 -1 0 -1 1 1 0 6 tI 999.0 111.5 87.2 87.1 79.4 50.2 50.1 0 1 -1 0 -1 0 -1 0 -1 1 0 0 7 tI 999.0 87.2 87.1 111.5 50.2 50.1 79.4 -1 0 -1 0 -1 1 0 0 0 1 -1 0 8 oI 999.0 87.0 87.2 111.4 50.2 50.3 79.6 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 9 hR 999.0 37.1 87.0 252.1 102.6 98.4 115.2 -1 0 0 0 1 1 0 0 1 -1 -3 0 10 mC 999.0 87.1 87.0 78.9 89.9 90.1 129.5 -1 1 0 0 -1 -1 0 0 0 0 1 0 11 tP 999.0 37.1 78.7 78.9 90.1 90.0 90.1 1 0 0 0 0 1 0 0 0 0 1 0 12 hP 999.0 37.1 78.7 78.9 90.1 90.0 90.1 1 0 0 0 0 1 0 0 0 0 1 0 13 oC 999.0 87.0 87.1 78.9 90.1 90.1 50.5 1 1 0 0 -1 1 0 0 0 0 1 0 15 tI 999.0 37.1 78.7 180.1 64.1 78.1 89.9 1 0 0 0 0 -1 0 0 1 -1 -2 0 16 oF 999.0 87.1 87.0 180.4 107.9 119.0 50.5 1 -1 0 0 -1 -1 0 0 -1 1 -2 0 14 mC 999.0 87.1 87.0 78.9 90.1 90.1 50.5 1 -1 0 0 -1 -1 0 0 0 0 -1 0 17 mC 999.0 87.1 87.0 87.2 79.6 100.6 50.5 1 -1 0 0 -1 -1 0 0 -1 0 -1 0 22 hP 999.0 78.7 78.9 37.1 90.0 90.1 90.1 0 1 0 0 0 0 1 0 1 0 0 0 24 hR 999.0 180.1 111.4 37.1 90.0 78.0 107.9 -1 2 -1 0 0 -1 -1 0 -1 0 0 0 30 mC 999.0 78.7 176.3 37.1 90.0 90.1 63.6 0 1 0 0 0 1 2 0 1 0 0 0 40 oC 999.0 78.7 176.3 37.1 90.0 90.1 116.4 0 -1 0 0 0 1 2 0 -1 0 0 0 42 oI 999.0 37.1 78.7 180.1 115.9 101.9 89.9 -1 0 0 0 0 1 0 0 1 -1 -2 0 41 mC 999.0 176.3 78.7 37.1 90.1 90.0 63.6 0 -1 -2 0 0 -1 0 0 -1 0 0 0 43 mI 999.0 87.0 180.1 78.7 115.8 154.7 61.2 1 1 0 0 1 1 2 0 0 -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] ********************* SYMMETRY OF REFLECTION INTENSITIES ********************* Analysis of symmetry related reflections is based on strong data within a TEST_RESOLUTION_RANGE= 20.00 2.01 Angstrom (defined in XDS.INP). The symmetry test is carried out for the enantiomorphous space groups above (omitting those with screw axes) that conform with the observed lattice symmetry. The test is quantified by the redundancy independent R-factor, Rmeas, defined by Diederichs & Karplus, Nature Struct. Biol. 4, 269-275 (1997). For computation of Rmeas a minimum number of symmetry-related reflections is required and set by the user (in XDS.INP) as the parameter MIN_RFL_Rmeas= 50 Low values for Rmeas should be obtained if the crystal possesses the symmetry elements of the tested space group. The decision whether the crystal's data satisfy the requirements of the tested space group is based on a constant set by the user (in XDS.INP) as the parameter MAX_FAC_Rmeas= 2. which provides an upper limit for acceptable Rmeas as a multiple of the lowest Rmeas found for all tested space groups. If Rmeas is larger than this upper limit, the corresponding space group symmetry is considered violated by the observed data. XDS will select (*) that space group that requires a minimum number of unique reflections to account for the observed intensities at an acceptable Rmeas. UNIQUE = number of unique reflections Rmeas = redundancy independent R-factor (intensities) COMPARED = number of reflections used for calculating Rmeas SPACE-GROUP UNIT CELL CONSTANTS UNIQUE Rmeas COMPARED LATTICE- NUMBER a b c alpha beta gamma CHARACTER 5 111.5 111.4 37.1 90.0 90.1 90.0 25647 30.6 22643 20 mC 75 78.8 78.8 37.1 90.0 90.0 90.0 15497 32.7 32793 21 tP * 89 78.8 78.8 37.1 90.0 90.0 90.0 8246 32.1 40044 21 tP 21 111.4 111.5 37.1 90.0 90.0 90.0 15684 29.8 32606 23 oC 5 111.4 111.5 37.1 90.0 90.0 90.0 26567 27.9 21723 25 mC 1 37.1 78.7 78.9 89.9 90.0 89.9 40674 20.1 7616 31 aP 16 37.1 78.7 78.9 90.0 90.0 90.0 15969 30.7 32321 32 oP 3 78.7 37.1 78.9 90.0 90.1 90.0 28266 28.8 20024 35 mP 3 37.1 78.7 78.9 90.0 90.0 90.0 25749 30.6 22541 33 mP 3 37.1 78.9 78.7 90.0 90.1 90.0 28654 27.0 19636 34 mP 1 37.1 78.7 78.9 90.1 90.0 90.1 40674 20.1 7616 44 aP ************ SELECTED SPACE GROUP AND UNIT CELL FOR THIS DATA SET ************ SPACE_GROUP_NUMBER= 89 UNIT_CELL_CONSTANTS= 78.82 78.82 37.13 90.000 90.000 90.000 UNIT_CELL_A-AXIS= 1.785 -63.023 47.136 UNIT_CELL_B-AXIS= -78.291 -7.179 -6.815 UNIT_CELL_C-AXIS= 4.562 -21.955 -29.596 REFLECTIONS H,K,L FROM "INTEGRATE.HKL" WILL BE REINDEXED BY H' = ( 0*H + 1*K + 0*L)/ 1 + 0 K' = ( 0*H + 0*K + 1*L)/ 1 + 0 L' = ( 1*H + 0*K + 0*L)/ 1 + 0 ***** 8 EQUIVALENT POSITIONS IN SPACE GROUP # 89 ***** 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 0 -1 0 0 -1 0 0 0 0 0 -1 0 6 0 1 0 0 1 0 0 0 0 0 -1 0 7 0 1 0 0 -1 0 0 0 0 0 1 0 8 0 -1 0 0 1 0 0 0 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 56439 INDEXED SPOTS REFINED PARAMETERS: AXIS BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.36 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.10 SPACE GROUP NUMBER 89 UNIT CELL PARAMETERS 78.694 78.694 37.077 90.000 90.000 90.000 E.S.D. OF CELL PARAMETERS 6.8E-02 6.8E-02 5.9E-02 0.0E+00 0.0E+00 0.0E+00 REC. CELL PARAMETERS 0.012707 0.012707 0.026971 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 1.772 -63.018 47.099 COORDINATES OF UNIT CELL B-AXIS -78.069 -7.241 -6.751 COORDINATES OF UNIT CELL C-AXIS 4.589 -21.943 -29.532 CRYSTAL MOSAICITY (DEGREES) 0.227 LAB COORDINATES OF ROTATION AXIS -0.001986 0.999989 -0.004253 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.001102 0.002006 0.648559 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 670.28 524.69 DETECTOR ORIGIN (PIXELS) AT 523.32 523.14 CRYSTAL TO DETECTOR DISTANCE (mm) -43.00 LAB COORDINATES OF DETECTOR X-AXIS -0.956305 0.000000 0.292372 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 89 UNIT_CELL_CONSTANTS= 78.69 78.69 37.08 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 9921 241041.748 1.003 0.05 0.15 9759 241579.123 1.001 0.15 0.25 9910 243764.144 0.992 0.25 0.35 10108 239718.968 1.009 0.35 0.45 10080 250839.575 0.964 0.45 0.55 9910 254177.991 0.951 0.55 0.65 9908 237982.913 1.016 0.65 0.75 9941 229383.236 1.054 0.75 0.85 9987 232845.596 1.038 0.85 0.95 9939 246568.319 0.981 -0.05 0.95 99463 241792.421 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= TRUE TOTAL NUMBER OF CORRECTION FACTORS DEFINED 480 DEGREES OF FREEDOM OF CHI^2 FIT 50315.3 CHI^2-VALUE OF FIT OF CORRECTION FACTORS 0.991 NUMBER OF CYCLES CARRIED OUT 4 CORRECTION FACTORS for visual inspection by XDS-Viewer DECAY.cbf XMIN= 0.5 XMAX= 599.2 NXBIN= 24 YMIN= 0.00065 YMAX= 0.54022 NYBIN= 20 NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 71306 ****************************************************************************** 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= TRUE TOTAL NUMBER OF CORRECTION FACTORS DEFINED 1443 DEGREES OF FREEDOM OF CHI^2 FIT 50268.1 CHI^2-VALUE OF FIT OF CORRECTION FACTORS 0.940 NUMBER OF CYCLES CARRIED OUT 4 CORRECTION FACTORS for visual inspection by XDS-Viewer MODPIX.cbf XMIN= 17.4 XMAX= 966.8 NXBIN= 37 YMIN= 17.5 YMAX= 1024.5 NYBIN= 39 NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 71306 ****************************************************************************** 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= TRUE TOTAL NUMBER OF CORRECTION FACTORS DEFINED 312 DEGREES OF FREEDOM OF CHI^2 FIT 50334.0 CHI^2-VALUE OF FIT OF CORRECTION FACTORS 0.917 NUMBER OF CYCLES CARRIED OUT 3 CORRECTION FACTORS for visual inspection by XDS-Viewer ABSORP.cbf XMIN= 0.5 XMAX= 599.2 NXBIN= 24 DETECTOR_SURFACE_POSITION= 492 521 DETECTOR_SURFACE_POSITION= 653 692 DETECTOR_SURFACE_POSITION= 331 692 DETECTOR_SURFACE_POSITION= 331 350 DETECTOR_SURFACE_POSITION= 653 350 DETECTOR_SURFACE_POSITION= 857 681 DETECTOR_SURFACE_POSITION= 643 908 DETECTOR_SURFACE_POSITION= 341 908 DETECTOR_SURFACE_POSITION= 127 681 DETECTOR_SURFACE_POSITION= 127 361 DETECTOR_SURFACE_POSITION= 341 134 DETECTOR_SURFACE_POSITION= 643 134 DETECTOR_SURFACE_POSITION= 857 361 NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 71306 ****************************************************************************** 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 8.129E+00 4.417E-04 16.69 ****************************************************************************** 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 39.347 12.865 16.33 1.03 3.95 4.33 222 227 16 12.865 9.351 15.89 1.20 4.50 4.48 431 432 31 9.351 7.708 15.14 1.25 4.28 4.52 522 523 58 7.708 6.707 15.24 1.25 4.69 4.53 671 671 51 6.707 6.017 15.19 1.38 4.77 4.55 721 722 75 6.017 5.503 15.24 1.21 4.35 4.56 821 821 53 5.503 5.102 15.44 1.14 4.32 4.57 880 881 66 5.102 4.778 15.66 1.31 4.59 4.53 924 924 96 4.778 4.508 14.91 1.37 4.41 4.57 923 924 98 4.508 4.279 15.45 1.28 4.45 4.55 1144 1144 90 4.279 4.083 15.60 1.10 3.73 4.55 1075 1076 103 4.083 3.910 15.42 1.19 4.18 4.53 1026 1026 164 3.910 3.758 15.65 1.27 4.62 4.52 1030 1030 194 3.758 3.623 15.57 1.16 4.12 4.55 1157 1158 106 3.623 3.501 15.17 1.16 3.98 4.56 1116 1116 137 3.501 3.391 15.17 1.48 5.08 4.53 940 940 259 3.391 3.290 14.85 1.15 4.15 4.54 1072 1073 112 3.290 3.198 15.02 1.41 4.65 4.49 980 980 168 3.198 3.113 14.79 1.24 4.37 4.54 994 994 79 3.113 3.035 14.36 1.02 4.03 4.64 1100 1101 38 3.035 2.962 13.37 0.93 3.73 4.69 1058 1058 42 2.962 2.895 13.30 1.04 4.08 4.70 1005 1006 17 2.895 2.831 12.88 1.03 4.03 4.82 1068 1069 25 2.831 2.772 12.89 1.06 4.38 4.86 1033 1034 41 2.772 2.716 12.55 1.09 4.37 4.92 1000 1000 37 2.716 2.664 12.39 1.24 4.70 4.94 900 900 143 2.664 2.614 12.15 1.15 4.94 4.89 931 933 127 2.614 2.567 11.71 1.06 4.52 5.12 1053 1053 31 2.567 2.523 12.11 1.28 5.15 5.11 1048 1049 59 2.523 2.481 12.62 1.59 6.35 4.94 826 826 208 2.481 2.440 11.60 1.11 4.93 5.15 1038 1039 60 2.440 2.402 10.95 0.89 4.78 5.48 1076 1077 11 2.402 2.366 10.95 0.89 4.86 5.53 1125 1125 11 2.366 2.331 11.17 0.89 4.54 5.37 1100 1100 6 2.331 2.297 10.99 1.33 5.39 5.37 1001 1003 81 2.297 2.265 12.14 1.55 6.27 4.98 874 874 278 2.265 2.234 10.98 1.35 5.95 5.31 819 819 251 2.234 2.205 10.46 1.12 5.47 5.70 987 988 121 2.205 2.177 10.27 0.94 5.12 5.73 1069 1070 15 2.177 2.149 9.79 0.82 5.13 6.01 1174 1174 6 2.149 2.123 9.36 0.85 5.16 6.18 1091 1092 6 2.123 2.098 9.73 0.88 5.51 6.01 1152 1152 24 2.098 2.073 9.52 1.01 6.13 6.13 992 992 104 2.073 2.050 9.06 1.11 6.50 5.87 1025 1027 220 2.050 2.027 8.97 1.01 6.48 6.56 995 995 118 2.027 2.005 8.81 0.80 6.05 6.71 1183 1183 15 2.005 1.983 8.27 0.79 6.68 7.60 1149 1150 7 1.983 1.963 7.36 1.01 8.30 8.38 1101 1101 44 1.963 1.942 7.83 1.12 8.25 7.71 973 974 164 1.942 1.923 7.27 1.33 9.63 8.17 922 922 251 1.923 1.904 7.62 1.20 8.55 7.67 856 861 330 1.904 1.886 6.41 1.32 10.80 9.35 880 880 265 1.886 1.868 6.99 1.17 9.67 8.91 916 916 232 1.868 1.851 6.05 0.89 10.17 11.06 1043 1045 100 1.851 1.834 5.56 0.64 9.13 11.74 1131 1131 8 1.834 1.817 5.89 0.49 7.66 11.27 1231 1232 2 1.817 1.801 5.16 0.44 8.37 12.88 1183 1184 1 1.801 1.786 4.98 0.46 8.76 13.25 1140 1142 0 1.786 1.771 5.31 0.47 9.03 13.40 1122 1124 1 1.771 1.756 5.05 0.42 8.87 13.55 1193 1195 0 1.756 1.741 4.20 0.48 11.34 16.80 1139 1143 0 1.741 1.727 4.42 0.76 13.59 16.19 1234 1236 20 1.727 1.714 4.74 0.75 12.94 15.45 971 977 87 1.714 1.700 4.25 0.72 13.88 16.89 1040 1045 114 1.700 1.687 3.84 0.63 15.00 19.88 1071 1077 27 1.687 1.674 3.67 0.47 13.73 20.50 1121 1127 3 1.674 1.662 3.38 0.45 14.88 23.09 1170 1177 0 1.662 1.649 3.51 0.45 14.27 21.64 1125 1137 0 1.649 1.637 3.78 0.47 14.19 20.94 1132 1142 0 1.637 1.626 3.36 0.43 14.91 23.18 1139 1151 0 1.626 1.614 3.39 0.49 15.81 22.58 1031 1039 0 1.614 1.603 3.28 0.48 16.44 23.76 1134 1146 2 1.603 1.592 2.90 0.43 18.05 27.63 1147 1159 2 1.592 1.581 2.73 0.44 19.40 29.72 1126 1143 0 1.581 1.571 2.41 0.53 23.59 32.63 1108 1118 2 1.571 1.560 2.24 0.81 26.84 30.71 1079 1091 11 1.560 1.550 2.54 0.97 26.92 27.66 948 961 59 1.550 1.540 2.56 1.14 28.67 27.07 967 986 94 1.540 1.530 1.66 1.19 48.95 45.11 1081 1092 63 1.530 1.521 1.83 1.13 37.99 36.27 954 968 144 1.521 1.512 2.40 1.24 27.53 24.83 876 898 190 1.512 1.502 1.44 1.38 41.66 35.59 843 852 173 1.502 1.493 1.25 1.46 70.98 59.35 936 958 88 1.493 1.484 1.94 1.39 40.52 35.54 917 935 97 1.484 1.476 1.10 1.27 62.36 56.91 1011 1033 130 1.476 1.467 1.40 1.04 35.92 37.62 863 880 228 1.467 1.459 1.50 0.94 39.26 43.50 834 852 193 1.459 1.450 0.80 0.95 68.18 78.03 711 761 106 1.450 1.442 0.91 1.23 62.96 60.26 507 569 168 1.442 1.434 1.67 1.08 45.40 46.12 346 434 168 1.434 1.426 1.43 1.08 56.34 54.53 297 386 81 1.426 1.418 0.88 0.91 63.01 68.84 351 468 22 1.418 1.411 0.61 0.76 55.60 66.87 267 378 3 1.411 1.403 0.81 0.59 39.55 52.22 185 304 4 1.403 1.396 0.94 0.59 34.16 47.81 180 300 0 1.396 1.389 0.72 0.67 65.05 108.47 92 201 0 1.389 1.381 0.55 0.75 92.45 165.18 47 145 0 1.381 1.374 0.48 1.01 66.97 68.47 20 104 0 1.374 1.367 0.75 0.12 14.19 41.77 6 69 0 1.367 1.361 2.46 2.09 68.50 58.13 7 28 0 -------------------------------------------------------------------------- 39.347 1.361 8.14 0.97 5.15 5.53 90225 91728 7735 ****************************************************************************** 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 68 ****************************************************************************** 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. 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 4.06 1002 665 1103 60.3% 2.5% 3.7% 556 18.77 3.3% 99.7* 32 0.923 6 2.88 1339 928 1812 51.2% 2.2% 3.7% 709 17.88 3.0% 99.7* 33 0.883 9 2.35 1327 900 2286 39.4% 2.3% 3.8% 767 16.14 3.0% 99.8* 8 0.704 21 2.04 1295 904 2671 33.8% 2.7% 4.0% 719 14.88 3.6% 99.7* 26 0.608 9 1.82 1344 1029 3014 34.1% 3.6% 4.7% 567 10.77 4.9% 99.5* 0 0.000 1 1.67 1417 1164 3298 35.3% 3.8% 6.1% 449 7.24 5.1% 99.7* 0 0.000 0 1.54 1399 1186 3553 33.4% 7.2% 11.4% 398 4.93 9.8% 98.9* 0 0.000 0 1.44 1105 969 3838 25.2% 22.8% 25.5% 272 2.29 32.2% 88.1* 0 0.000 0 1.36 306 296 4032 7.3% 50.2% 56.8% 20 1.52 71.0% 19.1 0 0.000 0 total 10534 8041 25607 31.4% 2.6% 4.0% 4457 10.58 3.4% 99.8* 36 0.737 46 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 11207 NUMBER OF REJECTED MISFITS 673 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 10534 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 8041 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 134 ****************************************************************************** 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. 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 4.06 1924 880 1103 79.8% 2.9% 3.9% 1587 22.25 3.6% 99.7* 53* 0.977 91 2.88 2655 1458 1812 80.5% 2.6% 3.9% 1900 19.76 3.3% 99.7* 32 0.717 74 2.35 2604 1485 2286 65.0% 2.8% 4.1% 1802 16.93 3.5% 99.8* 16 0.746 88 2.04 2551 1357 2671 50.8% 3.3% 4.2% 1949 16.24 4.3% 99.5* 5 0.681 77 1.82 2588 1351 3014 44.8% 4.7% 5.5% 2075 12.58 6.0% 99.3* 10 0.754 118 1.67 2800 1415 3298 42.9% 5.7% 8.7% 2370 8.61 7.5% 99.3* 14 0.571 155 1.54 2741 1542 3553 43.4% 8.4% 14.2% 2088 5.69 11.0% 98.4* 1 0.546 110 1.44 2251 1463 3838 38.1% 26.2% 35.5% 1451 2.76 36.0% 73.8* -33 0.584 33 1.36 617 499 4032 12.4% 41.7% 45.4% 233 1.59 58.6% 42.3* 0 0.000 0 total 20731 11450 25607 44.7% 3.2% 4.5% 15455 12.08 4.1% 99.8* 16* 0.693 746 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 22115 NUMBER OF REJECTED MISFITS 1384 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 20731 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 11450 ****************************************************************************** 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. 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 4.06 2931 999 1103 90.6% 3.1% 4.1% 2721 25.73 3.7% 99.7* 50* 0.992 247 2.88 4004 1713 1812 94.5% 2.7% 4.0% 3396 22.26 3.3% 99.7* 9 0.675 266 2.35 3891 1965 2286 86.0% 2.9% 4.2% 2960 17.87 3.6% 99.8* 23 0.804 183 2.04 3829 1918 2671 71.8% 3.4% 4.4% 2896 16.35 4.3% 99.5* 13 0.729 206 1.82 3896 1925 3014 63.9% 5.1% 5.6% 2977 12.51 6.3% 99.2* 13 0.815 220 1.67 4226 2033 3298 61.6% 5.9% 8.6% 3434 8.58 7.4% 99.3* 15 0.627 189 1.54 4080 1921 3553 54.1% 8.7% 13.3% 3570 6.24 11.2% 98.2* 7 0.584 218 1.44 3404 1658 3838 43.2% 26.7% 31.5% 2983 3.34 35.3% 84.8* -30 0.572 120 1.36 942 568 4032 14.1% 38.5% 46.6% 639 1.89 50.6% 67.2* -8 0.678 30 total 31203 14700 25607 57.4% 3.4% 4.6% 25576 12.96 4.2% 99.8* 15* 0.736 1679 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 33215 NUMBER OF REJECTED MISFITS 2008 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 31207 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 14702 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 267 ****************************************************************************** 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. 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 4.06 3906 1038 1103 94.1% 3.2% 4.2% 3789 29.25 3.7% 99.6* 41* 1.014 439 2.88 5343 1750 1812 96.6% 2.9% 4.1% 5018 25.49 3.4% 99.8* 6 0.701 545 2.35 5177 2119 2286 92.7% 3.1% 4.3% 4564 19.77 3.8% 99.7* 19 0.808 301 2.04 5083 2285 2671 85.5% 3.7% 4.6% 4159 16.85 4.5% 99.6* 13 0.749 300 1.82 5168 2441 3014 81.0% 5.2% 5.8% 4010 12.34 6.3% 99.3* 8 0.801 297 1.67 5590 2617 3298 79.4% 6.2% 8.9% 4527 8.43 7.6% 99.3* 8 0.640 229 1.54 5427 2536 3553 71.4% 9.0% 13.5% 4538 6.04 11.2% 98.1* 12 0.635 240 1.44 4435 2145 3838 55.9% 27.0% 30.5% 3700 3.25 34.5% 87.6* -15 0.670 255 1.36 1237 699 4032 17.3% 38.4% 48.2% 892 1.93 49.6% 72.4* -11 0.723 72 total 41366 17630 25607 68.8% 3.5% 4.7% 35197 13.11 4.2% 99.8* 12* 0.767 2678 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 44122 NUMBER OF REJECTED MISFITS 2750 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 41372 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 17634 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 334 ****************************************************************************** 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. 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 4.06 4885 1066 1103 96.6% 3.3% 4.3% 4837 32.32 3.7% 99.8* 42* 0.996 660 2.88 6685 1775 1812 98.0% 3.0% 4.2% 6559 28.30 3.4% 99.9* 10 0.717 846 2.35 6447 2251 2286 98.5% 3.3% 4.4% 6114 21.21 4.0% 99.7* 13 0.749 453 2.04 6414 2537 2671 95.0% 3.9% 4.7% 5792 17.54 4.8% 99.5* 0 0.711 459 1.82 6454 2748 3014 91.2% 5.5% 6.0% 5505 12.57 6.8% 99.3* 11 0.800 431 1.67 7006 2948 3298 89.4% 6.6% 9.4% 6150 8.56 8.2% 99.2* 7 0.652 437 1.54 6813 2863 3553 80.6% 9.9% 14.8% 6080 6.04 12.2% 98.1* 15 0.637 427 1.44 5538 2504 3838 65.2% 27.7% 29.0% 4837 3.13 35.2% 96.0* -16 0.670 305 1.36 1536 915 4032 22.7% 39.6% 48.4% 1035 1.72 51.2% 71.8* -12 0.735 72 total 51778 19607 25607 76.6% 3.7% 4.8% 46909 13.44 4.3% 99.9* 12* 0.755 4090 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 55304 NUMBER OF REJECTED MISFITS 3513 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 51791 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 19615 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 400 ****************************************************************************** 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. 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 4.06 5874 1090 1103 98.8% 3.4% 4.4% 5836 34.80 3.8% 99.8* 42* 1.015 694 2.88 7993 1788 1812 98.7% 3.2% 4.4% 7926 30.72 3.6% 99.9* 8 0.747 999 2.35 7697 2267 2286 99.2% 3.6% 4.5% 7596 22.81 4.3% 99.7* 12 0.767 709 2.04 7698 2605 2671 97.5% 4.2% 4.9% 7457 18.65 5.2% 99.5* -2 0.707 627 1.82 7715 2866 3014 95.1% 6.0% 6.3% 7212 13.06 7.3% 99.2* 0 0.786 605 1.67 8395 3099 3298 94.0% 7.3% 10.4% 7962 8.70 8.9% 99.1* 4 0.620 690 1.54 8153 2996 3553 84.3% 11.4% 16.8% 7818 6.08 14.0% 97.8* 6 0.594 761 1.44 6667 2693 3838 70.2% 32.3% 32.5% 6232 3.05 40.6% 95.6* -16 0.674 473 1.36 1833 1099 4032 27.3% 40.9% 49.8% 1261 1.61 53.3% 73.4* -10 0.713 72 total 62025 20503 25607 80.1% 3.9% 5.0% 59300 13.94 4.5% 99.9* 7 0.740 5630 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 66294 NUMBER OF REJECTED MISFITS 4243 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 62051 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 20519 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 467 ****************************************************************************** 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. 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 4.06 6831 1091 1103 98.9% 3.6% 4.4% 6812 37.32 3.9% 99.8* 41* 1.055 707 2.88 9340 1796 1812 99.1% 3.4% 4.4% 9317 32.90 3.8% 99.8* 0 0.735 1231 2.35 8922 2272 2286 99.4% 3.9% 4.7% 8890 24.11 4.6% 99.7* 4 0.788 1057 2.04 8954 2609 2671 97.7% 4.6% 5.2% 8851 19.61 5.5% 99.5* -4 0.721 995 1.82 8989 2907 3014 96.4% 6.6% 7.0% 8753 13.48 8.0% 99.2* 2 0.750 922 1.67 9804 3163 3298 95.9% 8.4% 12.0% 9634 8.81 10.2% 99.0* 0 0.578 1047 1.54 9541 3253 3553 91.6% 13.5% 19.4% 9222 5.80 16.4% 97.3* 2 0.592 1120 1.44 7765 3070 3838 80.0% 36.6% 35.6% 7172 2.81 45.2% 95.8* -20 0.689 714 1.36 2172 1417 4032 35.1% 42.0% 50.1% 1297 1.51 54.7% 72.4* -12 0.720 72 total 72318 21578 25607 84.3% 4.2% 5.2% 69948 14.02 4.8% 99.8* 2 0.725 7865 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 77429 NUMBER OF REJECTED MISFITS 5068 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 72361 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 21603 ****************************************************************************** SUMMARY OF DATA SET STATISTICS FOR IMAGE DATA_RANGE= 1 533 ****************************************************************************** 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. 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 4.06 7735 1094 1103 99.2% 3.9% 4.5% 7722 39.52 4.2% 99.8* 41* 1.089 710 2.88 10554 1799 1812 99.3% 3.8% 4.5% 10542 34.72 4.1% 99.8* 2 0.784 1258 2.35 10128 2272 2286 99.4% 4.3% 4.9% 10114 25.28 4.9% 99.7* -2 0.783 1306 2.04 10187 2620 2671 98.1% 5.1% 5.5% 10134 20.36 6.0% 99.4* -9 0.729 1382 1.82 10263 2925 3014 97.0% 7.4% 7.7% 10195 13.83 8.8% 99.2* 0 0.748 1171 1.67 11187 3270 3298 99.2% 9.7% 13.8% 11067 8.75 11.6% 98.7* -3 0.569 1301 1.54 10885 3528 3553 99.3% 15.9% 22.4% 10620 5.50 19.2% 96.2* 2 0.598 1329 1.44 8824 3447 3838 89.8% 39.5% 37.6% 8242 2.58 48.8% 95.5* -22 0.703 825 1.36 2526 1626 4032 40.3% 45.8% 53.3% 1555 1.36 59.6% 74.2* -11 0.725 72 total 82289 22581 25607 88.2% 4.6% 5.4% 80191 14.00 5.2% 99.8* -2 0.730 9354 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 88548 NUMBER OF REJECTED MISFITS 6194 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 82354 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 22615 ****************************************************************************** STATISTICS OF SAVED DATA SET "XDS_ASCII.HKL" (DATA_RANGE= 1 600) FILE TYPE: XDS_ASCII MERGE=FALSE FRIEDEL'S_LAW=TRUE ****************************************************************************** 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 6 6.180 0.1300E+04 0.1264E+04 1.03 1 0 0 7 5.297 -0.5899E+03 0.1547E+04 -0.38 1 0 0 8 4.635 0.2279E+07 0.1367E+06 16.67 1 0 0 9 4.120 0.1463E+04 0.2311E+04 0.63 1 0 0 10 3.708 -0.1622E+04 0.2990E+04 -0.54 1 0 0 11 3.371 -0.1772E+03 0.3146E+04 -0.06 1 0 0 12 3.090 0.4425E+07 0.2655E+06 16.67 1 0 0 13 2.852 0.5668E+04 0.3248E+04 1.75 1 0 0 14 2.648 0.3775E+04 0.3357E+04 1.12 1 0 0 15 2.472 -0.4871E+04 0.2949E+04 -1.65 1 0 0 16 2.317 0.6607E+06 0.4002E+05 16.51 1 0 0 17 2.181 0.2645E+04 0.7966E+04 0.33 1 0 0 18 2.060 0.6960E+07 0.4174E+06 16.67 1 0 0 19 1.951 0.1878E+04 0.3378E+04 0.56 1 0 0 20 1.854 0.5241E+05 0.4601E+04 11.39 1 0 0 21 1.766 -0.7229E+03 0.2942E+04 -0.25 1 0 0 22 1.685 -0.7655E+03 0.3202E+04 -0.24 1 0 0 23 1.612 0.2738E+04 0.3671E+04 0.75 1 0 0 24 1.545 0.1511E+04 0.3503E+04 0.43 1 0 0 25 1.483 0.1073E+05 0.4908E+04 2.19 1 2 0 0 39.347 0.5985E+04 0.5566E+03 10.75 1 3 0 0 26.231 0.3195E+04 0.9207E+03 3.47 1 5 0 0 15.739 0.1761E+04 0.9429E+03 1.87 2 6 0 0 13.116 0.1587E+06 0.6901E+04 23.00 2 7 0 0 11.242 0.1049E+03 0.1279E+04 0.08 2 8 0 0 9.837 0.1830E+07 0.7768E+05 23.56 2 9 0 0 8.744 -0.1200E+04 0.1623E+04 -0.74 2 10 0 0 7.869 0.2020E+07 0.8574E+05 23.56 2 11 0 0 7.154 -0.1224E+04 0.1938E+04 -0.63 2 12 0 0 6.558 0.8229E+06 0.3506E+05 23.47 2 13 0 0 6.053 -0.4724E+02 0.2218E+04 -0.02 2 14 0 0 5.621 0.1219E+05 0.2545E+04 4.79 2 15 0 0 5.246 0.5523E+04 0.2674E+04 2.06 2 16 0 0 4.918 0.1268E+07 0.5401E+05 23.47 2 17 0 0 4.629 0.2226E+04 0.2894E+04 0.77 2 18 0 0 4.372 0.3578E+07 0.1522E+06 23.50 2 19 0 0 4.142 0.7954E+04 0.3410E+04 2.33 2 20 0 0 3.935 0.1863E+07 0.7944E+05 23.45 2 21 0 0 3.747 0.1414E+05 0.1869E+04 7.56 3 22 0 0 3.577 0.4342E+05 0.3053E+04 14.22 2 24 0 0 3.279 0.5335E+06 0.2346E+05 22.74 2 25 0 0 3.148 0.4612E+04 0.2156E+04 2.14 2 26 0 0 3.027 0.1198E+07 0.5127E+05 23.36 2 27 0 0 2.915 0.7748E+04 0.2256E+04 3.43 2 28 0 0 2.810 0.2099E+05 0.2566E+04 8.18 2 29 0 0 2.714 -0.1701E+04 0.2143E+04 -0.79 2 30 0 0 2.623 0.6382E+06 0.2783E+05 22.93 2 31 0 0 2.539 0.2554E+03 0.2200E+04 0.12 2 32 0 0 2.459 0.1776E+06 0.8933E+04 19.88 2 33 0 0 2.385 0.7329E+04 0.2343E+04 3.13 2 34 0 0 2.315 0.1278E+06 0.7230E+04 17.67 2 36 0 0 2.186 0.3001E+05 0.4975E+04 6.03 2 37 0 0 2.127 0.8363E+04 0.4983E+04 1.68 2 38 0 0 2.071 0.5245E+06 0.2316E+05 22.65 2 39 0 0 2.018 0.2209E+04 0.1971E+04 1.12 2 40 0 0 1.967 0.7842E+05 0.4860E+04 16.14 2 42 0 0 1.874 0.1413E+06 0.7520E+04 18.80 2 43 0 0 1.830 -0.2026E+04 0.1039E+05 -0.19 1 44 0 0 1.788 0.9501E+05 0.1259E+05 7.55 1 45 0 0 1.749 0.1525E+05 0.9990E+04 1.53 1 46 0 0 1.711 0.6012E+05 0.1172E+05 5.13 1 47 0 0 1.674 0.1164E+05 0.1177E+05 0.99 1 48 0 0 1.639 0.9950E+05 0.1449E+05 6.87 1 49 0 0 1.606 0.1104E+05 0.1099E+05 1.00 1 50 0 0 1.574 0.4910E+05 0.7017E+04 7.00 1 51 0 0 1.543 -0.6698E+03 0.3644E+04 -0.18 1 52 0 0 1.513 0.2401E+04 0.3877E+04 0.62 1 53 0 0 1.485 -0.4561E+04 0.4081E+04 -1.12 1 54 0 0 1.457 0.8103E+04 0.7080E+04 1.14 1 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. 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 4.06 8473 1094 1103 99.2% 4.3% 4.5% 8462 41.23 4.6% 99.8* 31* 1.130 714 2.88 11602 1799 1812 99.3% 4.3% 4.6% 11598 36.25 4.6% 99.8* -5 0.799 1291 2.35 11223 2272 2286 99.4% 4.7% 5.1% 11216 26.28 5.3% 99.7* 2 0.824 1453 2.04 11338 2623 2671 98.2% 5.6% 5.7% 11331 21.07 6.4% 99.4* -5 0.774 1583 1.82 11483 2926 3014 97.1% 8.1% 8.3% 11473 14.20 9.5% 99.2* 0 0.770 1372 1.67 12554 3273 3298 99.2% 11.1% 15.5% 12511 8.92 12.9% 98.8* -3 0.576 1467 1.54 12219 3536 3553 99.5% 18.5% 25.3% 12087 5.59 21.9% 96.2* 1 0.606 1519 1.44 9885 3485 3838 90.8% 43.7% 41.2% 9624 2.59 53.7% 95.6* -20 0.692 929 1.36 2848 1805 4032 44.8% 50.1% 57.4% 1828 1.22 65.8% 73.0* -12 0.724 72 total 91625 22813 25607 89.1% 5.1% 5.5% 90130 14.34 5.7% 99.8* -2 0.748 10400 NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 99463 NUMBER OF REJECTED MISFITS 7735 NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 NUMBER OF ACCEPTED OBSERVATIONS 91728 NUMBER OF UNIQUE ACCEPTED REFLECTIONS 22856 ****************************************************************************** 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= 13.820 B= 20.188 CORRELATION= 0.99 # RES SS log() BO 390 7.693 0.004 6.0936E+05 13.320 59.1 614 4.780 0.011 6.4908E+05 13.383 19.9 773 3.734 0.018 7.5947E+05 13.540 7.8 908 3.155 0.025 4.9616E+05 13.115 14.0 990 2.788 0.032 2.5625E+05 12.454 21.2 1104 2.524 0.039 1.8093E+05 12.106 21.8 1162 2.324 0.046 1.5712E+05 11.965 20.0 1256 2.163 0.053 1.2514E+05 11.737 19.5 1346 2.033 0.061 1.0596E+05 11.571 18.6 1351 1.923 0.068 6.8117E+04 11.129 19.9 1478 1.829 0.075 3.9334E+04 10.580 21.7 1544 1.748 0.082 2.9151E+04 10.280 21.6 1614 1.676 0.089 2.3915E+04 10.082 21.0 1661 1.614 0.096 1.7492E+04 9.769 21.1 1718 1.557 0.103 1.1514E+04 9.351 21.7 1676 1.506 0.110 1.2558E+04 9.438 19.9 1563 1.461 0.117 7.2955E+03 8.895 21.0 1170 1.418 0.124 5.9481E+03 8.691 20.6 506 1.385 0.130 1.1211E+04 9.325 17.2 HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF CENTRIC DATA AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00) # RES / / / 3**2 15**3 105**4 176 7.693 0.824 0.591 0.347 175 4.780 0.791 0.624 0.435 177 3.734 1.036 1.046 1.080 178 3.155 1.258 1.350 1.272 170 2.788 1.053 1.032 0.872 175 2.524 0.995 0.943 0.845 168 2.324 0.856 0.713 0.540 175 2.163 1.178 1.378 1.483 171 2.033 10.410 113.681 1025.814 140 1.923 2.688 7.354 18.217 178 1.829 0.982 1.244 1.628 171 1.748 0.852 0.844 0.814 170 1.676 56.498 1892.468 45676.611 181 1.614 1.077 0.940 0.679 176 1.557 1.755 3.498 6.713 153 1.506 23.157 386.534 5143.737 149 1.461 2.689 8.568 24.359 95 1.418 5.288 22.503 78.011 30 1.385 1.263 1.806 1.957 3008 overall 6.138 135.402 2906.919 HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF ACENTRIC DATA AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00) # RES / / / 2**2 6**3 24**4 214 7.693 1.212 1.458 1.662 439 4.780 1.143 1.332 1.562 596 3.734 0.939 0.855 0.756 730 3.155 0.920 0.829 0.698 820 2.788 1.037 1.131 1.288 929 2.524 0.997 0.963 0.883 994 2.324 1.016 1.005 0.963 1081 2.163 1.097 1.303 1.625 1175 2.033 0.970 1.098 1.305 1211 1.923 1.162 1.544 2.126 1300 1.829 1.173 1.454 1.856 1373 1.748 1.197 1.562 2.159 1444 1.676 0.952 1.049 1.169 1480 1.614 1.174 1.540 2.227 1542 1.557 1.327 2.111 4.181 1523 1.506 5.154 88.705 1641.160 1414 1.461 4.180 37.133 426.224 1075 1.418 7.553 109.441 1551.530 476 1.385 45.754 2186.321 87551.516 19816 overall 3.053 68.956 2345.180 ======= 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 1.0 176 7.693 0.89 1.02 1.05 1.07 1.07 1.02 1.01 1.02 1.02 1.04 175 4.780 1.10 1.07 1.04 0.98 1.01 1.01 1.02 1.05 1.06 1.07 177 3.734 0.98 0.96 1.09 1.10 1.06 1.03 1.02 1.01 0.98 0.99 178 3.155 0.81 0.91 0.92 0.94 0.94 0.95 0.97 0.98 1.00 1.00 170 2.788 0.92 1.02 1.00 1.03 1.03 1.08 1.08 1.04 1.03 1.01 175 2.524 1.01 0.99 1.00 1.01 0.99 1.04 1.00 1.03 1.03 1.01 168 2.324 0.89 1.00 0.97 0.96 0.98 0.98 0.99 0.98 1.01 1.02 175 2.163 0.99 0.99 0.92 0.99 0.98 0.97 0.97 0.95 0.97 1.01 171 2.033 0.94 1.07 1.15 1.14 1.09 1.08 1.06 1.09 1.05 1.06 140 1.923 1.01 0.97 0.91 0.92 0.96 1.02 1.00 0.98 0.96 0.98 178 1.829 0.93 0.97 0.97 1.02 1.06 1.03 1.03 1.02 1.03 1.05 171 1.748 0.97 1.01 1.04 1.04 1.08 1.05 1.02 1.02 1.01 1.02 170 1.676 1.11 1.05 1.06 1.09 1.08 1.06 1.08 1.07 1.07 1.10 181 1.614 0.93 1.02 1.02 1.03 1.09 1.15 1.12 1.11 1.09 1.08 176 1.557 1.10 1.00 0.95 0.95 0.95 0.97 0.97 0.99 0.98 0.97 153 1.506 1.47 1.38 1.30 1.30 1.27 1.27 1.23 1.20 1.18 1.14 149 1.461 1.41 1.24 1.16 1.15 1.08 1.12 1.15 1.14 1.11 1.08 95 1.418 1.36 1.22 1.14 1.09 1.07 1.07 1.08 1.11 1.06 1.05 30 1.385 1.48 1.64 1.44 1.34 1.41 1.31 1.23 1.33 1.32 1.27 3008 overall 1.04 1.05 1.04 1.04 1.05 1.05 1.04 1.04 1.04 1.04 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 1.0 214 7.693 1.28 1.08 0.99 1.11 1.09 1.00 1.01 1.02 1.02 1.01 439 4.780 0.86 0.93 1.08 1.03 1.01 0.99 0.96 0.98 0.99 0.98 596 3.734 0.85 0.93 0.92 0.96 1.01 1.02 1.00 0.99 0.99 0.98 730 3.155 1.09 1.01 1.00 1.02 1.03 1.00 1.01 1.00 0.99 1.00 820 2.788 0.85 1.05 1.08 1.06 1.04 1.01 1.00 0.99 0.98 0.98 929 2.524 0.97 1.01 1.01 1.04 1.04 1.02 1.03 1.01 1.00 1.00 994 2.324 1.03 1.00 0.96 0.97 1.00 1.02 1.01 1.03 1.03 1.01 1081 2.163 1.11 1.17 1.11 1.10 1.09 1.05 1.06 1.05 1.04 1.05 1175 2.033 1.20 1.22 1.20 1.16 1.14 1.12 1.10 1.08 1.07 1.04 1211 1.923 1.22 1.27 1.25 1.20 1.18 1.13 1.13 1.10 1.08 1.06 1300 1.829 1.10 1.17 1.17 1.11 1.10 1.07 1.07 1.05 1.05 1.04 1373 1.748 1.11 1.06 1.07 1.08 1.06 1.07 1.07 1.06 1.06 1.06 1444 1.676 1.33 1.18 1.21 1.16 1.12 1.12 1.12 1.09 1.09 1.08 1480 1.614 1.22 1.14 1.09 1.09 1.08 1.08 1.06 1.05 1.05 1.04 1542 1.557 1.91 1.34 1.19 1.12 1.08 1.09 1.09 1.07 1.05 1.03 1523 1.506 2.52 1.70 1.50 1.41 1.36 1.32 1.29 1.24 1.22 1.19 1414 1.461 3.48 2.13 1.74 1.54 1.40 1.34 1.27 1.24 1.19 1.17 1075 1.418 3.90 2.44 1.92 1.68 1.52 1.41 1.33 1.28 1.23 1.19 476 1.385 4.83 3.15 2.66 2.29 2.09 1.88 1.73 1.62 1.52 1.46 19816 overall 1.69 1.37 1.27 1.21 1.17 1.14 1.12 1.10 1.09 1.07 List of 67 reflections *NOT* obeying Wilson distribution (Z> 10.0) h k l RES Z Intensity Sigma 16 5 26 1.36 174.86 0.1960E+07 0.1191E+06 "alien" 22 7 22 1.51 85.83 0.1078E+07 0.4647E+05 "alien" 21 5 25 1.37 76.14 0.8536E+06 0.5214E+05 "alien" 22 5 25 1.36 73.91 0.8286E+06 0.5072E+05 "alien" 46 27 6 1.44 67.81 0.4033E+06 0.2482E+05 "alien" 33 30 14 1.47 59.23 0.4321E+06 0.1899E+05 "alien" 45 3 15 1.43 55.98 0.3329E+06 0.2141E+05 "alien" 41 18 15 1.43 53.02 0.3154E+06 0.1961E+05 "alien" 48 18 3 1.52 42.52 0.5340E+06 0.2401E+05 "alien" 21 6 25 1.37 37.04 0.4153E+06 0.3042E+05 "alien" 21 8 22 1.52 33.82 0.4247E+06 0.1846E+05 "alien" 32 31 14 1.47 31.09 0.2268E+06 0.1053E+05 "alien" 49 5 10 1.47 26.77 0.1953E+06 0.9250E+04 "alien" 14 10 23 1.52 26.18 0.3288E+06 0.1453E+05 "alien" 42 19 0 1.71 25.46 0.4041E+07 0.2433E+06 "alien" 39 18 16 1.44 23.32 0.1387E+06 0.9427E+04 "alien" 23 5 22 1.50 22.36 0.2808E+06 0.1278E+05 "alien" 43 4 16 1.43 21.82 0.1298E+06 0.8381E+04 "alien" 40 33 0 1.52 21.01 0.1196E+07 0.7289E+05 "alien" 38 26 13 1.47 20.87 0.1523E+06 0.7132E+04 "alien" 41 14 16 1.43 19.71 0.1172E+06 0.1073E+05 "alien" 23 6 22 1.50 18.36 0.2306E+06 0.1611E+05 "alien" 1 0 18 2.06 18.16 0.6924E+07 0.2944E+06 "alien" 49 15 4 1.52 17.83 0.2239E+06 0.1084E+05 "alien" 42 10 16 1.43 17.67 0.1051E+06 0.7872E+04 "alien" 47 26 6 1.43 17.59 0.1046E+06 0.9218E+04 "alien" 21 7 22 1.52 17.43 0.2189E+06 0.1065E+05 "alien" 23 14 20 1.57 16.10 0.1854E+06 0.6242E+04 "alien" 49 9 10 1.45 15.76 0.1150E+06 0.1550E+05 "alien" 41 19 15 1.42 15.44 0.9184E+05 0.6910E+04 "alien" 44 12 14 1.45 14.28 0.1041E+06 0.6120E+04 "alien" 42 11 16 1.43 14.25 0.8478E+05 0.7271E+04 "alien" 43 6 16 1.43 14.21 0.8452E+05 0.5833E+04 "alien" 47 7 12 1.46 14.15 0.1032E+06 0.1004E+05 "alien" 47 5 12 1.47 13.94 0.1017E+06 0.7776E+04 "alien" 19 4 24 1.44 13.65 0.9960E+05 0.5303E+04 "alien" 47 1 12 1.47 13.43 0.9799E+05 0.7208E+04 "alien" 39 13 17 1.44 13.41 0.9780E+05 0.7353E+04 "alien" 37 30 12 1.46 13.07 0.9537E+05 0.6519E+04 "alien" 50 9 8 1.47 12.75 0.9305E+05 0.6732E+04 "alien" 49 5 11 1.44 12.55 0.9157E+05 0.1350E+05 "alien" 15 12 21 1.62 12.31 0.2154E+06 0.6182E+04 "alien" 45 4 15 1.42 12.29 0.7309E+05 0.6833E+04 "alien" 43 13 15 1.43 11.86 0.7054E+05 0.6361E+04 "alien" 43 5 16 1.43 11.83 0.7037E+05 0.4978E+04 "alien" 37 37 8 1.43 11.63 0.1550E+06 0.1004E+05 "alien" 26 4 21 1.52 11.55 0.1451E+06 0.7578E+04 "alien" 8 7 24 1.51 11.05 0.1387E+06 0.6624E+04 "alien" 17 6 23 1.51 11.01 0.1382E+06 0.7085E+04 "alien" 9 0 26 1.41 10.99 0.1404E+06 0.1179E+05 "alien" 15 9 23 1.52 10.98 0.1379E+06 0.6859E+04 "alien" 40 11 17 1.43 10.89 0.6477E+05 0.6223E+04 "alien" 38 16 17 1.44 10.87 0.6463E+05 0.5468E+04 "alien" 41 0 17 1.44 10.86 0.1689E+06 0.1157E+05 "alien" 10 7 23 1.56 10.69 0.1231E+06 0.3941E+04 "alien" 47 5 13 1.44 10.61 0.6312E+05 0.7373E+04 "alien" 22 1 18 1.78 10.61 0.3093E+06 0.9738E+04 "alien" 12 11 20 1.73 10.43 0.3042E+06 0.6731E+04 "alien" 42 22 12 1.46 10.41 0.7597E+05 0.4311E+04 "alien" 20 6 25 1.38 10.38 0.1164E+06 0.9871E+04 "alien" 15 5 19 1.82 10.36 0.4075E+06 0.1020E+05 "alien" 43 3 16 1.43 10.33 0.6147E+05 0.5104E+04 "alien" 22 3 23 1.47 10.27 0.7492E+05 0.4984E+04 "alien" 23 2 21 1.57 10.21 0.1175E+06 0.4450E+04 "alien" 45 26 7 1.46 10.14 0.7398E+05 0.5132E+04 "alien" 30 28 0 1.92 10.09 0.1394E+07 0.8451E+05 "alien" 8 7 16 2.21 10.03 0.1255E+07 0.3083E+05 "alien" List of 67 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 16 5 26 1.36 174.86 0.1960E+07 0.1191E+06 22 5 25 1.36 73.91 0.8286E+06 0.5072E+05 21 6 25 1.37 37.04 0.4153E+06 0.3042E+05 21 5 25 1.37 76.14 0.8536E+06 0.5214E+05 20 6 25 1.38 10.38 0.1164E+06 0.9871E+04 9 0 26 1.41 10.99 0.1404E+06 0.1179E+05 41 19 15 1.42 15.44 0.9184E+05 0.6910E+04 45 4 15 1.42 12.29 0.7309E+05 0.6833E+04 45 3 15 1.43 55.98 0.3329E+06 0.2141E+05 47 26 6 1.43 17.59 0.1046E+06 0.9218E+04 43 6 16 1.43 14.21 0.8452E+05 0.5833E+04 42 11 16 1.43 14.25 0.8478E+05 0.7271E+04 43 13 15 1.43 11.86 0.7054E+05 0.6361E+04 41 14 16 1.43 19.71 0.1172E+06 0.1073E+05 43 5 16 1.43 11.83 0.7037E+05 0.4978E+04 37 37 8 1.43 11.63 0.1550E+06 0.1004E+05 40 11 17 1.43 10.89 0.6477E+05 0.6223E+04 41 18 15 1.43 53.02 0.3154E+06 0.1961E+05 43 4 16 1.43 21.82 0.1298E+06 0.8381E+04 42 10 16 1.43 17.67 0.1051E+06 0.7872E+04 43 3 16 1.43 10.33 0.6147E+05 0.5104E+04 46 27 6 1.44 67.81 0.4033E+06 0.2482E+05 38 16 17 1.44 10.87 0.6463E+05 0.5468E+04 39 18 16 1.44 23.32 0.1387E+06 0.9427E+04 47 5 13 1.44 10.61 0.6312E+05 0.7373E+04 39 13 17 1.44 13.41 0.9780E+05 0.7353E+04 41 0 17 1.44 10.86 0.1689E+06 0.1157E+05 19 4 24 1.44 13.65 0.9960E+05 0.5303E+04 49 5 11 1.44 12.55 0.9157E+05 0.1350E+05 44 12 14 1.45 14.28 0.1041E+06 0.6120E+04 49 9 10 1.45 15.76 0.1150E+06 0.1550E+05 45 26 7 1.46 10.14 0.7398E+05 0.5132E+04 37 30 12 1.46 13.07 0.9537E+05 0.6519E+04 47 7 12 1.46 14.15 0.1032E+06 0.1004E+05 42 22 12 1.46 10.41 0.7597E+05 0.4311E+04 47 5 12 1.47 13.94 0.1017E+06 0.7776E+04 38 26 13 1.47 20.87 0.1523E+06 0.7132E+04 49 5 10 1.47 26.77 0.1953E+06 0.9250E+04 22 3 23 1.47 10.27 0.7492E+05 0.4984E+04 33 30 14 1.47 59.23 0.4321E+06 0.1899E+05 50 9 8 1.47 12.75 0.9305E+05 0.6732E+04 32 31 14 1.47 31.09 0.2268E+06 0.1053E+05 47 1 12 1.47 13.43 0.9799E+05 0.7208E+04 23 6 22 1.50 18.36 0.2306E+06 0.1611E+05 23 5 22 1.50 22.36 0.2808E+06 0.1278E+05 22 7 22 1.51 85.83 0.1078E+07 0.4647E+05 17 6 23 1.51 11.01 0.1382E+06 0.7085E+04 8 7 24 1.51 11.05 0.1387E+06 0.6624E+04 49 15 4 1.52 17.83 0.2239E+06 0.1084E+05 40 33 0 1.52 21.01 0.1196E+07 0.7289E+05 15 9 23 1.52 10.98 0.1379E+06 0.6859E+04 21 8 22 1.52 33.82 0.4247E+06 0.1846E+05 14 10 23 1.52 26.18 0.3288E+06 0.1453E+05 26 4 21 1.52 11.55 0.1451E+06 0.7578E+04 21 7 22 1.52 17.43 0.2189E+06 0.1065E+05 48 18 3 1.52 42.52 0.5340E+06 0.2401E+05 10 7 23 1.56 10.69 0.1231E+06 0.3941E+04 23 14 20 1.57 16.10 0.1854E+06 0.6242E+04 23 2 21 1.57 10.21 0.1175E+06 0.4450E+04 15 12 21 1.62 12.31 0.2154E+06 0.6182E+04 42 19 0 1.71 25.46 0.4041E+07 0.2433E+06 12 11 20 1.73 10.43 0.3042E+06 0.6731E+04 22 1 18 1.78 10.61 0.3093E+06 0.9738E+04 15 5 19 1.82 10.36 0.4075E+06 0.1020E+05 30 28 0 1.92 10.09 0.1394E+07 0.8451E+05 1 0 18 2.06 18.16 0.6924E+07 0.2944E+06 8 7 16 2.21 10.03 0.1255E+07 0.3083E+05 NUMBER OF UNIQUE ALIEN REFLECTIONS WITH A Z-SCORE ABOVE LIMIT 20 (ALIENS ABOVE LIMIT (REJECT_ALIEN= 20.0) ARE MARKED INVALID) NUMBER OF REFLECTION RECORDS ON OUTPUT FILE "XDS_ASCII.HKL" 99463 NUMBER OF ACCEPTED OBSERVATIONS (INCLUDING SYSTEMATIC ABSENCES) 91699 NUMBER OF REJECTED MISFITS & ALIENS (marked by -1*SIGMA(IOBS)) 7764 cpu time used 15.8 sec elapsed wall-clock time 4.8 sec