***** XDS ***** (XDS VERSION August 18, 2006) Author: Wolfgang Kabsch Copy licensed until (unlimited) to Canadian Light Source, Saskatoon, Canada. No redistribution. ***** CORRECT ***** (XDS VERSION August 18, 2006) 5-Sep-2007 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 197 UNIT_CELL_CONSTANTS= 78.00 78.00 78.00 90.000 90.000 90.000 FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 65000 MINPK= 75.0 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 20.000 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=../insulin_2_E0_????.img TIFF DATA_RANGE= 1 120 ROTATION_AXIS= 1.000000 0.000000 0.000000 OSCILLATION_RANGE= 0.500000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.979340 INCIDENT_BEAM_DIRECTION= 0.001542 -0.000226 1.021095 FRACTION_OF_POLARIZATION= 0.950 POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000 AIR= 0.00033 DETECTOR=CCDCHESS DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= 199.817 ORGX= 1512.44 ORGY= 1537.91 NX= 3072 NY= 3072 QX= 0.073240 QY= 0.073240 BEAM_DIVERGENCE_E.S.D.= 0.042 REFLECTING_RANGE_E.S.D.= 0.144 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 REFERENCE_DATA_SET= REFLECTIONS FROM "INTEGRATE.HKL" WILL BE REINDEXED SUCH THAT NEW-H = -1*H + 0*K + -1*L + 0 NEW-K = 1*H + 1*K + 0*L + 0 NEW-L = 0*H + -1*K + -1*L + 0 43177 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 120 180 OVERLOADED REFLECTIONS (IGNORED) 0 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES (IGNORED) 0 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" 42997 REFLECTIONS ACCEPTED THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 197 UNIT_CELL_CONSTANTS= 78.18 78.18 78.18 90.000 90.000 90.000 ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ****************************************************************************** CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES ****************************************************************************** The initial estimate v0(I) for the variance of the reflection intensity I is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen for each input data set to minimize the discrepancies between v(I) and the variance estimated from sample statistics of symmetry related reflections. a b INPUT DATA SET 1.706E+00 8.996E-04 INTEGRATE.HKL cpu time used 7.0 sec elapsed wall-clock time 4.1 sec Total elapsed wall-clock time for XDS 4.1 sec ***** XDS ***** (XDS VERSION August 18, 2006) Author: Wolfgang Kabsch Copy licensed until (unlimited) to Canadian Light Source, Saskatoon, Canada. No redistribution. ***** CORRECT ***** (XDS VERSION August 18, 2006) 5-Sep-2007 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 146 UNIT_CELL_CONSTANTS= 110.00 110.00 68.00 90.000 90.000 120.000 FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 65000 MINPK= 75.0 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 20.000 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=../insulin_2_E0_????.img TIFF DATA_RANGE= 1 120 ROTATION_AXIS= 1.000000 0.000000 0.000000 OSCILLATION_RANGE= 0.500000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.979340 INCIDENT_BEAM_DIRECTION= 0.001542 -0.000226 1.021095 FRACTION_OF_POLARIZATION= 0.950 POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000 AIR= 0.00033 DETECTOR=CCDCHESS DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= 199.817 ORGX= 1512.44 ORGY= 1537.91 NX= 3072 NY= 3072 QX= 0.073240 QY= 0.073240 BEAM_DIVERGENCE_E.S.D.= 0.042 REFLECTING_RANGE_E.S.D.= 0.144 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 REFERENCE_DATA_SET= REFLECTIONS FROM "INTEGRATE.HKL" WILL BE REINDEXED SUCH THAT NEW-H = 1*H + 1*K + 2*L + 0 NEW-K = 1*H + 0*K + -1*L + 0 NEW-L = 0*H + 1*K + 0*L + 0 43177 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 120 180 OVERLOADED REFLECTIONS (IGNORED) 0 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES (IGNORED) 0 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" 42997 REFLECTIONS ACCEPTED THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 146 UNIT_CELL_CONSTANTS= 110.52 110.52 67.70 90.000 90.000 120.000 ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ****************************************************************************** CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES ****************************************************************************** The initial estimate v0(I) for the variance of the reflection intensity I is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen for each input data set to minimize the discrepancies between v(I) and the variance estimated from sample statistics of symmetry related reflections. a b INPUT DATA SET 1.882E+00 3.660E-04 INTEGRATE.HKL cpu time used 7.5 sec elapsed wall-clock time 4.4 sec Total elapsed wall-clock time for XDS 4.4 sec ***** XDS ***** (XDS VERSION August 18, 2006) Author: Wolfgang Kabsch Copy licensed until (unlimited) to Canadian Light Source, Saskatoon, Canada. No redistribution. ***** CORRECT ***** (XDS VERSION August 18, 2006) 5-Sep-2007 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 146 UNIT_CELL_CONSTANTS= 110.00 110.00 67.00 90.000 90.000 120.000 FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 65000 MINPK= 75.0 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 20.000 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=../insulin_2_E0_????.img TIFF DATA_RANGE= 1 120 ROTATION_AXIS= 1.000000 0.000000 0.000000 OSCILLATION_RANGE= 0.500000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.979340 INCIDENT_BEAM_DIRECTION= 0.001542 -0.000226 1.021095 FRACTION_OF_POLARIZATION= 0.950 POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000 AIR= 0.00033 DETECTOR=CCDCHESS DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= 199.817 ORGX= 1512.44 ORGY= 1537.91 NX= 3072 NY= 3072 QX= 0.073240 QY= 0.073240 BEAM_DIVERGENCE_E.S.D.= 0.042 REFLECTING_RANGE_E.S.D.= 0.144 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 REFERENCE_DATA_SET= REFLECTIONS FROM "INTEGRATE.HKL" WILL BE REINDEXED SUCH THAT NEW-H = -1*H + -2*K + -1*L + 0 NEW-K = 2*H + 1*K + 1*L + 0 NEW-L = 0*H + 0*K + 1*L + 0 43177 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 120 180 OVERLOADED REFLECTIONS (IGNORED) 0 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES (IGNORED) 0 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" 42997 REFLECTIONS ACCEPTED THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 146 UNIT_CELL_CONSTANTS= 110.57 110.57 67.69 90.000 90.000 120.000 ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ****************************************************************************** CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES ****************************************************************************** The initial estimate v0(I) for the variance of the reflection intensity I is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen for each input data set to minimize the discrepancies between v(I) and the variance estimated from sample statistics of symmetry related reflections. a b INPUT DATA SET 1.657E+00 5.629E-04 INTEGRATE.HKL cpu time used 7.5 sec elapsed wall-clock time 4.4 sec Total elapsed wall-clock time for XDS 4.4 sec ***** XDS ***** (XDS VERSION August 18, 2006) Author: Wolfgang Kabsch Copy licensed until (unlimited) to Canadian Light Source, Saskatoon, Canada. No redistribution. ***** CORRECT ***** (XDS VERSION August 18, 2006) 5-Sep-2007 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 79 UNIT_CELL_CONSTANTS= 78.00 78.00 78.00 90.000 90.000 90.000 FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 65000 MINPK= 75.0 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 20.000 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=../insulin_2_E0_????.img TIFF DATA_RANGE= 1 120 ROTATION_AXIS= 1.000000 0.000000 0.000000 OSCILLATION_RANGE= 0.500000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.979340 INCIDENT_BEAM_DIRECTION= 0.001542 -0.000226 1.021095 FRACTION_OF_POLARIZATION= 0.950 POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000 AIR= 0.00033 DETECTOR=CCDCHESS DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= 199.817 ORGX= 1512.44 ORGY= 1537.91 NX= 3072 NY= 3072 QX= 0.073240 QY= 0.073240 BEAM_DIVERGENCE_E.S.D.= 0.042 REFLECTING_RANGE_E.S.D.= 0.144 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 REFERENCE_DATA_SET= REFLECTIONS FROM "INTEGRATE.HKL" WILL BE REINDEXED SUCH THAT NEW-H = 0*H + -1*K + -1*L + 0 NEW-K = 1*H + 0*K + 1*L + 0 NEW-L = -1*H + -1*K + 0*L + 0 43177 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 120 180 OVERLOADED REFLECTIONS (IGNORED) 0 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES (IGNORED) 0 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" 42997 REFLECTIONS ACCEPTED THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 79 UNIT_CELL_CONSTANTS= 78.14 78.14 78.16 90.000 90.000 90.000 ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ****************************************************************************** CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES ****************************************************************************** The initial estimate v0(I) for the variance of the reflection intensity I is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen for each input data set to minimize the discrepancies between v(I) and the variance estimated from sample statistics of symmetry related reflections. a b INPUT DATA SET 1.428E+00 9.881E-04 INTEGRATE.HKL cpu time used 7.6 sec elapsed wall-clock time 4.3 sec Total elapsed wall-clock time for XDS 4.3 sec ***** XDS ***** (XDS VERSION August 18, 2006) Author: Wolfgang Kabsch Copy licensed until (unlimited) to Canadian Light Source, Saskatoon, Canada. No redistribution. ***** CORRECT ***** (XDS VERSION August 18, 2006) 5-Sep-2007 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 79 UNIT_CELL_CONSTANTS= 78.00 78.00 78.00 90.000 90.000 90.000 FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 65000 MINPK= 75.0 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 20.000 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=../insulin_2_E0_????.img TIFF DATA_RANGE= 1 120 ROTATION_AXIS= 1.000000 0.000000 0.000000 OSCILLATION_RANGE= 0.500000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.979340 INCIDENT_BEAM_DIRECTION= 0.001542 -0.000226 1.021095 FRACTION_OF_POLARIZATION= 0.950 POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000 AIR= 0.00033 DETECTOR=CCDCHESS DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= 199.817 ORGX= 1512.44 ORGY= 1537.91 NX= 3072 NY= 3072 QX= 0.073240 QY= 0.073240 BEAM_DIVERGENCE_E.S.D.= 0.042 REFLECTING_RANGE_E.S.D.= 0.144 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 REFERENCE_DATA_SET= REFLECTIONS FROM "INTEGRATE.HKL" WILL BE REINDEXED SUCH THAT NEW-H = -1*H + 0*K + -1*L + 0 NEW-K = 1*H + 1*K + 0*L + 0 NEW-L = 0*H + -1*K + -1*L + 0 43177 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 120 180 OVERLOADED REFLECTIONS (IGNORED) 0 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES (IGNORED) 0 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" 42997 REFLECTIONS ACCEPTED THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 79 UNIT_CELL_CONSTANTS= 78.17 78.17 78.14 90.000 90.000 90.000 ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ****************************************************************************** CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES ****************************************************************************** The initial estimate v0(I) for the variance of the reflection intensity I is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen for each input data set to minimize the discrepancies between v(I) and the variance estimated from sample statistics of symmetry related reflections. a b INPUT DATA SET 1.003E+01 -1.559E-04 INTEGRATE.HKL cpu time used 8.1 sec elapsed wall-clock time 4.6 sec Total elapsed wall-clock time for XDS 4.6 sec ***** XDS ***** (XDS VERSION August 18, 2006) Author: Wolfgang Kabsch Copy licensed until (unlimited) to Canadian Light Source, Saskatoon, Canada. No redistribution. ***** CORRECT ***** (XDS VERSION August 18, 2006) 5-Sep-2007 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 23 UNIT_CELL_CONSTANTS= 78.00 78.00 78.00 90.000 90.000 90.000 FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 65000 MINPK= 75.0 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 20.000 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=../insulin_2_E0_????.img TIFF DATA_RANGE= 1 120 ROTATION_AXIS= 1.000000 0.000000 0.000000 OSCILLATION_RANGE= 0.500000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.979340 INCIDENT_BEAM_DIRECTION= 0.001542 -0.000226 1.021095 FRACTION_OF_POLARIZATION= 0.950 POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000 AIR= 0.00033 DETECTOR=CCDCHESS DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= 199.817 ORGX= 1512.44 ORGY= 1537.91 NX= 3072 NY= 3072 QX= 0.073240 QY= 0.073240 BEAM_DIVERGENCE_E.S.D.= 0.042 REFLECTING_RANGE_E.S.D.= 0.144 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 REFERENCE_DATA_SET= REFLECTIONS FROM "INTEGRATE.HKL" WILL BE REINDEXED SUCH THAT NEW-H = 1*H + 1*K + 0*L + 0 NEW-K = -1*H + 0*K + -1*L + 0 NEW-L = 0*H + 1*K + 1*L + 0 43177 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 120 180 OVERLOADED REFLECTIONS (IGNORED) 0 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES (IGNORED) 0 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" 42997 REFLECTIONS ACCEPTED THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 23 UNIT_CELL_CONSTANTS= 78.20 78.26 78.17 90.000 90.000 90.000 ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ****************************************************************************** CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES ****************************************************************************** The initial estimate v0(I) for the variance of the reflection intensity I is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen for each input data set to minimize the discrepancies between v(I) and the variance estimated from sample statistics of symmetry related reflections. a b INPUT DATA SET 1.481E+00 9.261E-04 INTEGRATE.HKL cpu time used 7.0 sec elapsed wall-clock time 4.0 sec Total elapsed wall-clock time for XDS 4.0 sec ***** XDS ***** (XDS VERSION August 18, 2006) Author: Wolfgang Kabsch Copy licensed until (unlimited) to Canadian Light Source, Saskatoon, Canada. No redistribution. ***** CORRECT ***** (XDS VERSION August 18, 2006) 5-Sep-2007 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 22 UNIT_CELL_CONSTANTS= 78.00 110.00 110.00 90.000 90.000 90.000 FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 65000 MINPK= 75.0 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 20.000 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=../insulin_2_E0_????.img TIFF DATA_RANGE= 1 120 ROTATION_AXIS= 1.000000 0.000000 0.000000 OSCILLATION_RANGE= 0.500000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.979340 INCIDENT_BEAM_DIRECTION= 0.001542 -0.000226 1.021095 FRACTION_OF_POLARIZATION= 0.950 POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000 AIR= 0.00033 DETECTOR=CCDCHESS DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= 199.817 ORGX= 1512.44 ORGY= 1537.91 NX= 3072 NY= 3072 QX= 0.073240 QY= 0.073240 BEAM_DIVERGENCE_E.S.D.= 0.042 REFLECTING_RANGE_E.S.D.= 0.144 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 REFERENCE_DATA_SET= REFLECTIONS FROM "INTEGRATE.HKL" WILL BE REINDEXED SUCH THAT NEW-H = 1*H + 1*K + 0*L + 0 NEW-K = 1*H + 1*K + 2*L + 0 NEW-L = 1*H + -1*K + 0*L + 0 43177 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 120 180 OVERLOADED REFLECTIONS (IGNORED) 0 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES (IGNORED) 0 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" 42997 REFLECTIONS ACCEPTED THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 22 UNIT_CELL_CONSTANTS= 78.15 110.44 110.50 90.000 90.000 90.000 ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ****************************************************************************** CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES ****************************************************************************** The initial estimate v0(I) for the variance of the reflection intensity I is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen for each input data set to minimize the discrepancies between v(I) and the variance estimated from sample statistics of symmetry related reflections. a b INPUT DATA SET 1.674E+00 6.499E-04 INTEGRATE.HKL cpu time used 7.6 sec elapsed wall-clock time 4.3 sec Total elapsed wall-clock time for XDS 4.3 sec ***** XDS ***** (XDS VERSION August 18, 2006) Author: Wolfgang Kabsch Copy licensed until (unlimited) to Canadian Light Source, Saskatoon, Canada. No redistribution. ***** CORRECT ***** (XDS VERSION August 18, 2006) 5-Sep-2007 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 5 UNIT_CELL_CONSTANTS= 78.00 110.00 67.00 90.000 125.000 90.000 FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 65000 MINPK= 75.0 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 20.000 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=../insulin_2_E0_????.img TIFF DATA_RANGE= 1 120 ROTATION_AXIS= 1.000000 0.000000 0.000000 OSCILLATION_RANGE= 0.500000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.979340 INCIDENT_BEAM_DIRECTION= 0.001542 -0.000226 1.021095 FRACTION_OF_POLARIZATION= 0.950 POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000 AIR= 0.00033 DETECTOR=CCDCHESS DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= 199.817 ORGX= 1512.44 ORGY= 1537.91 NX= 3072 NY= 3072 QX= 0.073240 QY= 0.073240 BEAM_DIVERGENCE_E.S.D.= 0.042 REFLECTING_RANGE_E.S.D.= 0.144 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 REFERENCE_DATA_SET= REFLECTIONS FROM "INTEGRATE.HKL" WILL BE REINDEXED SUCH THAT NEW-H = -1*H + -1*K + 0*L + 0 NEW-K = 1*H + -1*K + 0*L + 0 NEW-L = 1*H + 1*K + 1*L + 0 43177 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 120 180 OVERLOADED REFLECTIONS (IGNORED) 0 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES (IGNORED) 0 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" 42997 REFLECTIONS ACCEPTED THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 5 UNIT_CELL_CONSTANTS= 78.15 110.50 67.67 90.000 125.296 90.000 ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ****************************************************************************** CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES ****************************************************************************** The initial estimate v0(I) for the variance of the reflection intensity I is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen for each input data set to minimize the discrepancies between v(I) and the variance estimated from sample statistics of symmetry related reflections. a b INPUT DATA SET 1.882E+00 2.867E-04 INTEGRATE.HKL cpu time used 7.7 sec elapsed wall-clock time 4.5 sec Total elapsed wall-clock time for XDS 4.5 sec ***** XDS ***** (XDS VERSION August 18, 2006) Author: Wolfgang Kabsch Copy licensed until (unlimited) to Canadian Light Source, Saskatoon, Canada. No redistribution. ***** CORRECT ***** (XDS VERSION August 18, 2006) 5-Sep-2007 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 5 UNIT_CELL_CONSTANTS= 78.00 110.00 68.00 90.000 125.000 90.000 FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 65000 MINPK= 75.0 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 20.000 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=../insulin_2_E0_????.img TIFF DATA_RANGE= 1 120 ROTATION_AXIS= 1.000000 0.000000 0.000000 OSCILLATION_RANGE= 0.500000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.979340 INCIDENT_BEAM_DIRECTION= 0.001542 -0.000226 1.021095 FRACTION_OF_POLARIZATION= 0.950 POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000 AIR= 0.00033 DETECTOR=CCDCHESS DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= 199.817 ORGX= 1512.44 ORGY= 1537.91 NX= 3072 NY= 3072 QX= 0.073240 QY= 0.073240 BEAM_DIVERGENCE_E.S.D.= 0.042 REFLECTING_RANGE_E.S.D.= 0.144 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 REFERENCE_DATA_SET= REFLECTIONS FROM "INTEGRATE.HKL" WILL BE REINDEXED SUCH THAT NEW-H = -1*H + -1*K + 0*L + 0 NEW-K = -1*H + -1*K + -2*L + 0 NEW-L = 1*H + 0*K + 0*L + 0 43177 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 120 180 OVERLOADED REFLECTIONS (IGNORED) 0 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES (IGNORED) 0 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" 42997 REFLECTIONS ACCEPTED THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 5 UNIT_CELL_CONSTANTS= 78.13 110.44 67.65 90.000 125.256 90.000 ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ****************************************************************************** CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES ****************************************************************************** The initial estimate v0(I) for the variance of the reflection intensity I is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen for each input data set to minimize the discrepancies between v(I) and the variance estimated from sample statistics of symmetry related reflections. a b INPUT DATA SET 1.777E+00 2.929E-04 INTEGRATE.HKL cpu time used 8.0 sec elapsed wall-clock time 4.6 sec Total elapsed wall-clock time for XDS 4.6 sec ***** XDS ***** (XDS VERSION August 18, 2006) Author: Wolfgang Kabsch Copy licensed until (unlimited) to Canadian Light Source, Saskatoon, Canada. No redistribution. ***** CORRECT ***** (XDS VERSION August 18, 2006) 5-Sep-2007 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 5 UNIT_CELL_CONSTANTS= 110.00 78.00 78.00 90.000 135.000 90.000 FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 65000 MINPK= 75.0 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 20.000 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=../insulin_2_E0_????.img TIFF DATA_RANGE= 1 120 ROTATION_AXIS= 1.000000 0.000000 0.000000 OSCILLATION_RANGE= 0.500000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.979340 INCIDENT_BEAM_DIRECTION= 0.001542 -0.000226 1.021095 FRACTION_OF_POLARIZATION= 0.950 POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000 AIR= 0.00033 DETECTOR=CCDCHESS DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= 199.817 ORGX= 1512.44 ORGY= 1537.91 NX= 3072 NY= 3072 QX= 0.073240 QY= 0.073240 BEAM_DIVERGENCE_E.S.D.= 0.042 REFLECTING_RANGE_E.S.D.= 0.144 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 REFERENCE_DATA_SET= REFLECTIONS FROM "INTEGRATE.HKL" WILL BE REINDEXED SUCH THAT NEW-H = 1*H + 1*K + 2*L + 0 NEW-K = 1*H + 1*K + 0*L + 0 NEW-L = -1*H + 0*K + -1*L + 0 43177 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 120 180 OVERLOADED REFLECTIONS (IGNORED) 0 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES (IGNORED) 0 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" 42997 REFLECTIONS ACCEPTED THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 5 UNIT_CELL_CONSTANTS= 110.59 78.20 78.25 90.000 135.025 90.000 ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ****************************************************************************** CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES ****************************************************************************** The initial estimate v0(I) for the variance of the reflection intensity I is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen for each input data set to minimize the discrepancies between v(I) and the variance estimated from sample statistics of symmetry related reflections. a b INPUT DATA SET 1.337E+00 9.763E-04 INTEGRATE.HKL cpu time used 7.4 sec elapsed wall-clock time 4.3 sec Total elapsed wall-clock time for XDS 4.3 sec ***** XDS ***** (XDS VERSION August 18, 2006) Author: Wolfgang Kabsch Copy licensed until (unlimited) to Canadian Light Source, Saskatoon, Canada. No redistribution. ***** CORRECT ***** (XDS VERSION August 18, 2006) 5-Sep-2007 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 5 UNIT_CELL_CONSTANTS= 78.00 110.00 67.00 90.000 125.000 90.000 FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 65000 MINPK= 75.0 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 20.000 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=../insulin_2_E0_????.img TIFF DATA_RANGE= 1 120 ROTATION_AXIS= 1.000000 0.000000 0.000000 OSCILLATION_RANGE= 0.500000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.979340 INCIDENT_BEAM_DIRECTION= 0.001542 -0.000226 1.021095 FRACTION_OF_POLARIZATION= 0.950 POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000 AIR= 0.00033 DETECTOR=CCDCHESS DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= 199.817 ORGX= 1512.44 ORGY= 1537.91 NX= 3072 NY= 3072 QX= 0.073240 QY= 0.073240 BEAM_DIVERGENCE_E.S.D.= 0.042 REFLECTING_RANGE_E.S.D.= 0.144 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 REFERENCE_DATA_SET= REFLECTIONS FROM "INTEGRATE.HKL" WILL BE REINDEXED SUCH THAT NEW-H = 1*H + 1*K + 0*L + 0 NEW-K = -1*H + 1*K + 0*L + 0 NEW-L = 0*H + 0*K + 1*L + 0 43177 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 120 180 OVERLOADED REFLECTIONS (IGNORED) 0 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES (IGNORED) 0 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" 42997 REFLECTIONS ACCEPTED THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 5 UNIT_CELL_CONSTANTS= 78.15 110.50 67.64 90.000 125.265 90.000 ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ****************************************************************************** CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES ****************************************************************************** The initial estimate v0(I) for the variance of the reflection intensity I is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen for each input data set to minimize the discrepancies between v(I) and the variance estimated from sample statistics of symmetry related reflections. a b INPUT DATA SET 1.882E+00 2.867E-04 INTEGRATE.HKL cpu time used 7.8 sec elapsed wall-clock time 4.5 sec Total elapsed wall-clock time for XDS 4.5 sec ***** XDS ***** (XDS VERSION August 18, 2006) Author: Wolfgang Kabsch Copy licensed until (unlimited) to Canadian Light Source, Saskatoon, Canada. No redistribution. ***** CORRECT ***** (XDS VERSION August 18, 2006) 5-Sep-2007 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 1 UNIT_CELL_CONSTANTS= 67.00 67.00 68.00 110.000 110.000 109.000 FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 65000 MINPK= 75.0 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 20.000 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=../insulin_2_E0_????.img TIFF DATA_RANGE= 1 120 ROTATION_AXIS= 1.000000 0.000000 0.000000 OSCILLATION_RANGE= 0.500000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.979340 INCIDENT_BEAM_DIRECTION= 0.001542 -0.000226 1.021095 FRACTION_OF_POLARIZATION= 0.950 POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000 AIR= 0.00033 DETECTOR=CCDCHESS DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= 199.817 ORGX= 1512.44 ORGY= 1537.91 NX= 3072 NY= 3072 QX= 0.073240 QY= 0.073240 BEAM_DIVERGENCE_E.S.D.= 0.042 REFLECTING_RANGE_E.S.D.= 0.144 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 REFERENCE_DATA_SET= REFLECTIONS FROM "INTEGRATE.HKL" WILL BE REINDEXED SUCH THAT NEW-H = 0*H + 0*K + 1*L + 0 NEW-K = -1*H + -1*K + -1*L + 0 NEW-L = 1*H + 0*K + 0*L + 0 43177 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 120 180 OVERLOADED REFLECTIONS (IGNORED) 0 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES (IGNORED) 0 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" 42997 REFLECTIONS ACCEPTED THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 1 UNIT_CELL_CONSTANTS= 67.71 67.72 67.72 109.510 109.421 109.473 ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ****************************************************************************** CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES ****************************************************************************** The initial estimate v0(I) for the variance of the reflection intensity I is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen for each input data set to minimize the discrepancies between v(I) and the variance estimated from sample statistics of symmetry related reflections. a b INPUT DATA SET 1.196E+00 7.719E-04 INTEGRATE.HKL cpu time used 7.5 sec elapsed wall-clock time 4.4 sec Total elapsed wall-clock time for XDS 4.4 sec ***** XDS ***** (XDS VERSION August 18, 2006) Author: Wolfgang Kabsch Copy licensed until (unlimited) to Canadian Light Source, Saskatoon, Canada. No redistribution. ***** CORRECT ***** (XDS VERSION August 18, 2006) 5-Sep-2007 INPUT PARAMETER VALUES ---------------------- SPACE_GROUP_NUMBER= 197 UNIT_CELL_CONSTANTS= 78.00 78.00 78.00 90.000 90.000 90.000 FRIEDEL'S_LAW=TRUE PROFILE_FITTING= TRUE OVERLOAD= 65000 MINPK= 75.0 WFAC1= 1.0 INCLUDE_RESOLUTION_RANGE= 20.000 0.000 NAME_TEMPLATE_OF_DATA_FRAMES=../insulin_2_E0_????.img TIFF DATA_RANGE= 1 120 ROTATION_AXIS= 1.000000 0.000000 0.000000 OSCILLATION_RANGE= 0.500000 STARTING_ANGLE= 0.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.979340 INCIDENT_BEAM_DIRECTION= 0.001542 -0.000226 1.021095 FRACTION_OF_POLARIZATION= 0.950 POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000 AIR= 0.00033 DETECTOR=CCDCHESS DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 DETECTOR_DISTANCE= 199.817 ORGX= 1512.44 ORGY= 1537.91 NX= 3072 NY= 3072 QX= 0.073240 QY= 0.073240 BEAM_DIVERGENCE_E.S.D.= 0.042 REFLECTING_RANGE_E.S.D.= 0.144 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 REFERENCE_DATA_SET= REFLECTIONS FROM "INTEGRATE.HKL" WILL BE REINDEXED SUCH THAT NEW-H = -1*H + 0*K + -1*L + 0 NEW-K = 1*H + 1*K + 0*L + 0 NEW-L = 0*H + -1*K + -1*L + 0 43177 REFLECTIONS ON FILE "INTEGRATE.HKL" 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 120 180 OVERLOADED REFLECTIONS (IGNORED) 0 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES (IGNORED) 0 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" 42997 REFLECTIONS ACCEPTED THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: SPACE_GROUP_NUMBER= 197 UNIT_CELL_CONSTANTS= 78.18 78.18 78.18 90.000 90.000 90.000 ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ****************************************************************************** CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES ****************************************************************************** The initial estimate v0(I) for the variance of the reflection intensity I is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen for each input data set to minimize the discrepancies between v(I) and the variance estimated from sample statistics of symmetry related reflections. a b INPUT DATA SET 1.706E+00 8.996E-04 INTEGRATE.HKL cpu time used 7.1 sec elapsed wall-clock time 4.0 sec Total elapsed wall-clock time for XDS 4.0 sec ****************************************************************************** XSCALE (VERSION August 18, 2006) 5-Sep-2007 ****************************************************************************** Author: Wolfgang Kabsch Copy licensed until (unlimited) to Canadian Light Source, Saskatoon, Canada. No redistribution. ****************************************************************************** CONTROL CARDS ****************************************************************************** !-XSCALE.INP--------File generated by autoxds SPACE_GROUP_NUMBER=197 UNIT_CELL_CONSTANTS=78.18 78.18 78.18 90 90 90 RESOLUTION_SHELLS= 10.27 6.91 5.21 4.18 3.50 3.00 2.64 2.35 2.12 1.93 OUTPUT_FILE=XSCALE.HKL FRIEDEL'S_LAW=FALSE INPUT_FILE= XDS_ASCII.HKL XDS_ASCII 40 1.93 !-------------------File generated by autoxds ALL DATA SETS WILL BE SCALED TO XDS_ASCII.HKL ****************************************************************************** READING INPUT REFLECTION DATA FILES ****************************************************************************** DATA MEAN REFLECTIONS INPUT FILE NAME SET# INTENSITY ACCEPTED REJECTED 1 0.7300E+04 42263 0 XDS_ASCII.HKL ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ===> CORRECTING DATA AS FUNCTION OF RESOLUTION AND IMAGE NUMBER ===> CORRECTING DATA AS FUNCTION OF DETECTOR POSITION AND IMAGE NUMBER ===> ADJUSTING PARAMETERS FOR THE VARIANCES OF REFLECTION INTENSITIES ****************************************************************************** CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES ****************************************************************************** The initial estimate v0(I) for the variance of the reflection intensity I is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen for each input data set to minimize the discrepancies between v(I) and the variance estimated from sample statistics of symmetry related reflections. a b INPUT DATA SET 9.667E-01 -1.750E-05 XDS_ASCII.HKL FACTOR TO PLACE ALL DATA SETS TO AN APPROXIMATE ABSOLUTE SCALE 0.2729E+02 (ASSUMING A PROTEIN WITH 50% SOLVENT) ****************************************************************************** STATISTICS OF SCALED OUTPUT DATA SET : XSCALE.HKL FILE TYPE: XDS_ASCII MERGE=TRUE FRIEDEL'S_LAW=FALSE 0 OUT OF 42263 REFLECTIONS REJECTED 11363 REFLECTIONS ON OUTPUT FILE ****************************************************************************** DEFINITIONS: 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) Rmrgd-F = quality of amplitudes (F) in the scaled data set For definition of R-meas and Rmrgd-F see Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. S_norm = mean value of Sigma(I) for acentric reflections in each resolution shell assuming FRIEDEL'S_LAW=TRUE S_ano = mean value of Sigma(I) for acentric reflections in each resolution shell assuming FRIEDEL'S_LAW=FALSE Thus, anomalous scattering contributions to the intensities are indicated by S_norm/S_ano>1 NOTE: Friedel pairs are treated as different reflections. cpu time used by XSCALE 1.9 sec elapsed wall-clock time 2.0 sec ***** XDSCONV (VERSION July 2006) ***** 5-Sep-2007 Author: Wolfgang Kabsch Copy licensed until (unlimited) to Canadian Light Source, Saskatoon, Canada. No redistribution. ========== CONTROL CARDS ========== !-XDSCONV.INP--------File generated by autoxds SPACE_GROUP_NUMBER=197 INPUT_FILE= XSCALE.HKL XDS_ASCII 40 1.93 UNIT_CELL_CONSTANTS= 78 78 78 90 90 90 OUTPUT_FILE=XDSCONV.cv CNS FRIEDEL'S_LAW=FALSE MERGE=TRUE GENERATE_FRACTION_OF_TEST_REFLECTIONS=0.05 !-------------------File generated by autoxds NUMBER OF REFLECTION RECORDS ON INPUT FILE 11363 NUMBER OF IGNORED REFLECTIONS (I< -3.0*SIGMA) 0 NUMBER OF REFLECTIONS ACCEPTED FROM INPUT FILE 11361 NUMBER OF UNIQUE REFLECTIONS ASSIGNED TO TEST SET 301 NUMBER OF UNIQUE TEST REFLECTIONS INHERITED 0 NUMBER OF UNIQUE TEST REFLECTIONS NEWLY GENERATED 301 NUMBER OF REFLECTION RECORDS ON OUTPUT FILE 11361 NUMBER OF RECORDS ASSIGNED TO WORKING SET 10788 NUMBER OF RECORDS ASSIGNED TO TEST SET 573 ***** XDSCONV (VERSION July 2006) ***** 5-Sep-2007 Author: Wolfgang Kabsch Copy licensed until (unlimited) to Canadian Light Source, Saskatoon, Canada. No redistribution. ========== CONTROL CARDS ========== !-XDSCONV.INP--------File generated by autoxds SPACE_GROUP_NUMBER=197 INPUT_FILE= XSCALE.HKL XDS_ASCII 40 1.93 UNIT_CELL_CONSTANTS= 78 78 78 90 90 90 OUTPUT_FILE=XDSCONV.hkl CCP4 FRIEDEL'S_LAW=FALSE MERGE=TRUE GENERATE_FRACTION_OF_TEST_REFLECTIONS=0.05 !-------------------File generated by autoxds NUMBER OF REFLECTION RECORDS ON INPUT FILE 11363 NUMBER OF IGNORED REFLECTIONS (I< -3.0*SIGMA) 0 NUMBER OF REFLECTIONS ACCEPTED FROM INPUT FILE 11361 NUMBER OF UNIQUE REFLECTIONS ASSIGNED TO TEST SET 301 NUMBER OF UNIQUE TEST REFLECTIONS INHERITED 0 NUMBER OF UNIQUE TEST REFLECTIONS NEWLY GENERATED 301 NUMBER OF REFLECTION RECORDS ON OUTPUT FILE 6011 NUMBER OF RECORDS ASSIGNED TO WORKING SET 5710 NUMBER OF RECORDS ASSIGNED TO TEST SET 301 XDSCONV will now generate the keyworded input file F2MTZ.INP needed by f2mtz for the final conversion to binary MTZ-format. To run the CCP4 programs f2mtz and cad (to convert indices to the CCP4-asymmetric unit), just type the two commands: f2mtz HKLOUT temp.mtz 
 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 6.0: f2mtz              version 6.0       : 06/09/05##
 ###############################################################
 User: cmcfadmin  Run date:  5/ 9/2007 Run time: 10:54:50 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.


 Maximum number of columns in this version: 80
 Data line--- TITLE XDS to MTZ
 Data line--- FILE XDSCONV.hkl

FORMATTED      OLD     file opened on unit   1

Logical name: XDSCONV.hkl, Filename: XDSCONV.hkl


 Data line--- SYMMETRY   197

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /opt/cmcf_apps/solve-2.11/lib/syminfo.lib

 Data line--- CELL    78.18 78.18 78.18 90.00 90.00 90.00
 Data line--- LABOUT  H K L FP SIGFP FreeRflag
 Number of columns to be read in: 6
 Data line--- CTYPOUT H H H  F   Q       X
 Data line--- END

 
 $TEXT:Warning: $$ comment $$ 
 WARNING:  PROJECTNAME not assigned
 $$


 
 $TEXT:Warning: $$ comment $$ 
 WARNING:  CRYSTALNAME not assigned
 $$


 
 $TEXT:Warning: $$ comment $$ 
 WARNING:  DATASETNAME not assigned
 $$



 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: temp.mtz 

 * Title:

 XDS to MTZ

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 unknown
          unknown
          unknown050907
             78.1800   78.1800   78.1800   90.0000   90.0000   90.0000
             0.00000

 * Number of Columns = 6

 * Number of Reflections = 6011

 * Missing value set to NaN in input mtz file

 * HISTORY for current MTZ file :

 From f2mtz  5/ 9/2007 10:54:51 

 * Column Labels, Types, Ranges [and Dataset IDs] :

 H                               H              3.0000             40.0000        0 
 K                               H              0.0000             28.0000        0 
 L                               H              0.0000             27.0000        0 
 FP                              F             12.9000           2113.0000        1 
 SIGFP                           Q              1.5120             33.7000        1 
 FreeRflag                       I              0.0000              1.0000        1 


 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)

   78.1800   78.1800   78.1800   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00262    0.26668     (     19.545 -      1.936 A )

 * Sort Order :

      0     0     0     0     0

 * Number of Symmetry Operations = 24 
 * Number of Primitive Operations = 12 
 * Space Group = 197 'I 2 3' 
 * Lattice Type = I 
 * Point Group Name = PG23 

 * Symmetry Operations : 

 Symmetry 1 X,  Y,  Z                                                   
  1.00  0.00  0.00  0.00 
  0.00  1.00  0.00  0.00 
  0.00  0.00  1.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 2 -X,  -Y,  Z                                                 
 -1.00  0.00  0.00  0.00 
  0.00 -1.00  0.00  0.00 
  0.00  0.00  1.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 3 X,  -Y,  -Z                                                 
  1.00  0.00  0.00  0.00 
  0.00 -1.00  0.00  0.00 
  0.00  0.00 -1.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 4 -X,  Y,  -Z                                                 
 -1.00  0.00  0.00  0.00 
  0.00  1.00  0.00  0.00 
  0.00  0.00 -1.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 5 Z,  X,  Y                                                   
  0.00  0.00  1.00  0.00 
  1.00  0.00  0.00  0.00 
  0.00  1.00  0.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 6 -Z,  -X,  Y                                                 
  0.00  0.00 -1.00  0.00 
 -1.00  0.00  0.00  0.00 
  0.00  1.00  0.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 7 Z,  -X,  -Y                                                 
  0.00  0.00  1.00  0.00 
 -1.00  0.00  0.00  0.00 
  0.00 -1.00  0.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 8 -Z,  X,  -Y                                                 
  0.00  0.00 -1.00  0.00 
  1.00  0.00  0.00  0.00 
  0.00 -1.00  0.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 9 Y,  Z,  X                                                   
  0.00  1.00  0.00  0.00 
  0.00  0.00  1.00  0.00 
  1.00  0.00  0.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 10 Y,  -Z,  -X                                                 
  0.00  1.00  0.00  0.00 
  0.00  0.00 -1.00  0.00 
 -1.00  0.00  0.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 11 -Y,  Z,  -X                                                 
  0.00 -1.00  0.00  0.00 
  0.00  0.00  1.00  0.00 
 -1.00  0.00  0.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 12 -Y,  -Z,  X                                                 
  0.00 -1.00  0.00  0.00 
  0.00  0.00 -1.00  0.00 
  1.00  0.00  0.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 13 X+1/2,  Y+1/2,  Z+1/2                                       
  1.00  0.00  0.00  0.50 
  0.00  1.00  0.00  0.50 
  0.00  0.00  1.00  0.50 
  0.00  0.00  0.00  1.00 
 Symmetry 14 -X+1/2,  -Y+1/2,  Z+1/2                                     
 -1.00  0.00  0.00  0.50 
  0.00 -1.00  0.00  0.50 
  0.00  0.00  1.00  0.50 
  0.00  0.00  0.00  1.00 
 Symmetry 15 X+1/2,  -Y+1/2,  -Z+1/2                                     
  1.00  0.00  0.00  0.50 
  0.00 -1.00  0.00  0.50 
  0.00  0.00 -1.00  0.50 
  0.00  0.00  0.00  1.00 
 Symmetry 16 -X+1/2,  Y+1/2,  -Z+1/2                                     
 -1.00  0.00  0.00  0.50 
  0.00  1.00  0.00  0.50 
  0.00  0.00 -1.00  0.50 
  0.00  0.00  0.00  1.00 
 Symmetry 17 Z+1/2,  X+1/2,  Y+1/2                                       
  0.00  0.00  1.00  0.50 
  1.00  0.00  0.00  0.50 
  0.00  1.00  0.00  0.50 
  0.00  0.00  0.00  1.00 
 Symmetry 18 -Z+1/2,  -X+1/2,  Y+1/2                                     
  0.00  0.00 -1.00  0.50 
 -1.00  0.00  0.00  0.50 
  0.00  1.00  0.00  0.50 
  0.00  0.00  0.00  1.00 
 Symmetry 19 Z+1/2,  -X+1/2,  -Y+1/2                                     
  0.00  0.00  1.00  0.50 
 -1.00  0.00  0.00  0.50 
  0.00 -1.00  0.00  0.50 
  0.00  0.00  0.00  1.00 
 Symmetry 20 -Z+1/2,  X+1/2,  -Y+1/2                                     
  0.00  0.00 -1.00  0.50 
  1.00  0.00  0.00  0.50 
  0.00 -1.00  0.00  0.50 
  0.00  0.00  0.00  1.00 
 Symmetry 21 Y+1/2,  Z+1/2,  X+1/2                                       
  0.00  1.00  0.00  0.50 
  0.00  0.00  1.00  0.50 
  1.00  0.00  0.00  0.50 
  0.00  0.00  0.00  1.00 
 Symmetry 22 Y+1/2,  -Z+1/2,  -X+1/2                                     
  0.00  1.00  0.00  0.50 
  0.00  0.00 -1.00  0.50 
 -1.00  0.00  0.00  0.50 
  0.00  0.00  0.00  1.00 
 Symmetry 23 -Y+1/2,  Z+1/2,  -X+1/2                                     
  0.00 -1.00  0.00  0.50 
  0.00  0.00  1.00  0.50 
 -1.00  0.00  0.00  0.50 
  0.00  0.00  0.00  1.00 
 Symmetry 24 -Y+1/2,  -Z+1/2,  X+1/2                                     
  0.00 -1.00  0.00  0.50 
  0.00  0.00 -1.00  0.50 
  1.00  0.00  0.00  0.50 
  0.00  0.00  0.00  1.00 
   6011 input reflections processed


 f2mtz:  Normal termination
Times: User:       0.6s System:    0.0s Elapsed:     0:01  

 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 6.0: CAD                version 6.0       : 18/11/05##
 ###############################################################
 User: cmcfadmin  Run date:  5/ 9/2007 Run time: 10:54:51 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.


 Data line--- LABIN FILE 1 ALL
 Data line--- END
 No CTYP lines input for file:  1
    Indices output even if all data items flagged "missing"
 Warning, NOT all LABOUT data lines given

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN1   Filename: temp.mtz 

 * Title:

 XDS to MTZ

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 unknown
          unknown
          unknown050907
             78.1800   78.1800   78.1800   90.0000   90.0000   90.0000
             0.00000

 * Number of Columns = 6

 * Number of Reflections = 6011

 * Missing value set to NaN in input mtz file

 * Column Labels :

 H K L FP SIGFP FreeRflag

 * Column Types :

 H H H F Q I

 * Associated datasets :

 0 0 0 1 1 1

 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)

   78.1800   78.1800   78.1800   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00262    0.26668     (     19.544 -      1.936 A )

 * Sort Order :

      0     0     0     0     0

 * Space group = 'I 2 3' (number     197)


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /opt/cmcf_apps/solve-2.11/lib/syminfo.lib

Reciprocal space symmetry: 
Space group: "I 2 3" Point group: "PG23" Laue group: "m3bar" 
Reference asymmetric unit: "h>=0 and ((l>=h and k>h) or (l=h and k=h))" 
  (change of basis may be applied) 

 Spacegroup 197 "I 2 3" 
 Original indices for reflection hkl with symmetry number ISYM 

                              Bijvoet positive 
       ISYM              ISYM              ISYM              ISYM              
  ISYM   1  +h,+k,+l       3  -h,-k,+l       5  +h,-k,-l       7  -h,+k,-l    
  ISYM   9  +l,+h,+k      11  -l,-h,+k      13  +l,-h,-k      15  -l,+h,-k    
  ISYM  17  +k,+l,+h      19  +k,-l,-h      21  -k,+l,-h      23  -k,-l,+h    

                              Bijvoet negative 
       ISYM              ISYM              ISYM              ISYM              
  ISYM   2  -h,-k,-l       4  +h,+k,-l       6  -h,+k,+l       8  +h,-k,+l    
  ISYM  10  -l,-h,-k      12  +l,+h,-k      14  -l,+h,+k      16  +l,-h,+k    
  ISYM  18  -k,-l,-h      20  -k,+l,+h      22  +k,-l,+h      24  +k,+l,-h    


 Chosen Asymmetric unit of reciprocal space: 
 [m3] hkl:h>=0, k>=0, l>=0 with l>=h,
 k>=h if l=h, k> h if l>h


 ** "Missing" flag set in HKLIN1 to Nan:


 ** "Missing" entries LISTED as           -999.000
 Data line--- LABIN  E1=FP  E2=SIGFP  E3=FreeRflag


 After Processing File_Number:  1
 Number of columns so far    :   6
 Accummulated Out_Put_MTZ_labels are:
  E11=FP  E21=SIGFP  E31=FreeRflag 


 MTZOUT_LABELS are H K L and -
  FP  SIGFP  FreeRflag 
        3 sort keys, in columns    1   2   3




 Data line--- LABIN  E1=FP  E2=SIGFP  E3=FreeRflag

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN1   Filename: temp.mtz 

 * Title:

 XDS to MTZ

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 unknown
          unknown
          unknown050907
             78.1800   78.1800   78.1800   90.0000   90.0000   90.0000
             0.00000

 * Number of Columns = 6

 * Number of Reflections = 6011

 * Missing value set to NaN in input mtz file

 * Column Labels :

 H K L FP SIGFP FreeRflag

 * Column Types :

 H H H F Q I

 * Associated datasets :

 0 0 0 1 1 1

 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)

   78.1800   78.1800   78.1800   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00262    0.26668     (     19.544 -      1.936 A )

 * Sort Order :

      0     0     0     0     0

 * Space group = 'I 2 3' (number     197)


 Reading from HKLIN mtz file_Number = :1
 This file written with MTZLIB Version Number : MTZ:V1.1  
 File HKLIN1 contains a total of      6 Columns
 and a total of       6011 Reflections

  ******   EPSILON ZONES -  Reflection Classes and their multiplicity ****** 

  EPSILON Zone   1
  Reflections of type  h00 
  Multiplicity   4

  EPSILON Zone   2
  Reflections of type  0k0 
  Multiplicity   4

  EPSILON Zone   3
  Reflections of type  00l 
  Multiplicity   4

  EPSILON Zone   4
  Reflections of type  hhh 
  Multiplicity   6

  EPSILON Zone   5
  Reflections of type  hkl 
  Multiplicity   2

  ******   CENTRIC ZONES  ****** 

  CENTRIC Zone   1
  Reflections of type  0kl 

  CENTRIC Zone   2
  Reflections of type  h0l 

  CENTRIC Zone   3
  Reflections of type  hk0 



 For file HKLIN1
 Total Number of HKL read                         =       6011
 Total Number of HKL systematic absent            =          0
 Total Number of HKL reject for resolution limits =          0
 Total Number of HKL passed to sort for this file =       6690


 Total number read for all files    =       6011
 Total passed to sort for all files =       6690
 Total number systematic absent     =          0
 Total number rejected outside resol=          0


 Number of columns per file:
 File_Number =    1 Number_Columns_Selected =     3

 Data line--- LABOUT E11=FP E21=SIGFP E31=FreeRflag

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: XDSCONV.mtz 

 * Title:

 XDS to MTZ

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 unknown
          unknown
          unknown050907
             78.1800   78.1800   78.1800   90.0000   90.0000   90.0000
             0.00000

 * Number of Columns = 6

 * Number of Reflections = 6011

 * Missing value set to NaN in input mtz file

 * Column Labels :

 H K L FP SIGFP FreeRflag

 * Column Types :

 H H H F Q I

 * Associated datasets :

 0 0 0 1 1 1

 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)

   78.1800   78.1800   78.1800   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00262    0.26668     (     19.545 -      1.936 A )

 * Sort Order :

      1     2     3     0     0

 * Space group = 'I 2 3' (number     197)



 Total number from Sorting Routine =       6690
 Final Total of Unique records to HKLOUT =       6011
 Final Total of Missing records to HKLOUT =          0

 CAD:   *** Normal Termination of CAD ***
Times: User:       1.0s System:    0.0s Elapsed:     0:01