Ignoring unrecognised switch "-c"
###############################################################
###############################################################
###############################################################
### CCP4 7.0.077: POINTLESS version 1.11.21 : 10/05/19##
###############################################################
User: unknown Run date: 17/ 3/2020 Run time: 18:21:34
Please reference: Collaborative Computational Project, Number 4. 2011.
"Overview of the CCP4 suite and current developments". Acta Cryst. D67, 235-242.
as well as any specific reference in the program write-up.
==== Command line arguments ====
-copy
HKLIN _HV7xxRWt9PT3HDO.HKL
HKLOUT _HV7xxRWt9PT3HDO-SWS-xdsmtz-mrf
==== Input command lines ====
==== End of input ====
OS type: linux
Release Date: 10th May 2019
******************************************************
* *
* POINTLESS *
* 1.11.21 *
* *
* Determine Laue group from unmerged intensities *
* Phil Evans MRC LMB, Cambridge *
* Uses cctbx routines by Ralf Grosse-Kunstleve et al.*
* *
******************************************************
Reading XDS ascii file from file _HV7xxRWt9PT3HDO.HKL
Header lines:
!FORMAT=XDS_ASCII MERGE=FALSE FRIEDEL'S_LAW=TRUE
!OUTPUT_FILE=XDS_ASCII.HKL DATE=20-May-2016
!Generated by CORRECT (VERSION Oct 15, 2015 BUILT=20160104)
!PROFILE_FITTING= TRUE
!NAME_TEMPLATE_OF_DATA_FRAMES=../../links/adrcpt-For42_1_????.cbf CBF
!DATA_RANGE= 1 994
!ROTATION_AXIS= 0.999998 -0.001814 -0.000059
!OSCILLATION_RANGE= 0.150000
!STARTING_ANGLE= 105.000
!STARTING_FRAME= 1
!INCLUDE_RESOLUTION_RANGE= 60.000 3.864
!SPACE_GROUP_NUMBER= 16
!UNIT_CELL_CONSTANTS= 116.648 121.283 129.500 90.000 90.000 90.000
!UNIT_CELL_A-AXIS= -108.995 7.052 -40.952
!UNIT_CELL_B-AXIS= 41.058 55.493 -99.721
!UNIT_CELL_C-AXIS= 14.365 -114.883 -58.016
!REFLECTING_RANGE_E.S.D.= 0.493
!BEAM_DIVERGENCE_E.S.D.= 0.022
!X-RAY_WAVELENGTH= 0.966000
!INCIDENT_BEAM_DIRECTION= 0.003079 -0.000776 1.035192
!FRACTION_OF_POLARIZATION= 0.990
!POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000
!AIR= 0.000303
!SILICON= 3.556632
!SENSOR_THICKNESS= 0.450000
!DETECTOR=PILATUS
!OVERLOAD= 1048500
!NX= 1475 NY= 1679 QX= 0.172000 QY= 0.172000
!ORGX= 750.50 ORGY= 855.76
!DETECTOR_DISTANCE= 652.266
!DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000
!DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000
!VARIANCE_MODEL= 1.102E+00 8.818E-04
!NUMBER_OF_ITEMS_IN_EACH_DATA_RECORD=12
!ITEM_H=1
!ITEM_K=2
!ITEM_L=3
!ITEM_IOBS=4
!ITEM_SIGMA(IOBS)=5
!ITEM_XD=6
!ITEM_YD=7
!ITEM_ZD=8
!ITEM_RLP=9
!ITEM_PEAK=10
!ITEM_CORR=11
!ITEM_PSI=12
!END_OF_HEADER
Matrix to transform XDS axis system to CCP4 frame:
| 5.765e-05,-0.0007443, 1|
| -0.001814, -1,-0.0007442|
| 1, -0.001814, -5.9e-05|
Matrix to transform XDS detector coordinates to CCP4 frame:
| 5.765e-05,-0.0007443, 1|
| -0.001814, -1,-0.0007442|
| 1, -0.001814, -5.9e-05|
Rotation axis in CCP4 frame: ( 0.000 -0.000 1.000)
Incident beam in CCP4 frame: ( 1.000 -0.000 0.003)
77766 observations accepted
Resolution range 57.119 3.864
27742 accepted incomplete observations with PART < 0.98, minimum 0.75
455 observations flagged as MISFITS in XDS: KEEP MISFIT in Aimless to accept
Reconstructing orientation matrix [U] from 199 observations
Orientation matrix [U]:
| -0.3511, -0.8221, -0.4483|
| -0.05841, -0.4586, 0.8867|
| -0.9345, 0.3375, 0.113|
Determinant = 1.000
Time for reading file(s): 0.320 secs
===============================================================
>*> Summary of test data read in:
Resolution range accepted: 57.12 3.86
Number of reflections = 16432
Number of observations = 77766
Number of parts = 77766
Number of batches in file = 992
Number of datasets = 1
Project: XDSproject Crystal: XDScrystal Dataset: XDSdataset
Run number: 1 consists of batches 2 - 993
Resolution range for run: 57.12 3.86
Phi range: 105.15 to 253.95 Time range: 105.15 to 253.95
Closest reciprocal axis to spindle: a* (angle 20.8 degrees)
Unit cell for dataset: 116.65 121.28 129.50 90.00 90.00 90.00
Wavelength: 0.96600
Numbers of observations marked in the FLAG column
By default all flagged observations are rejected
Observations may be counted in more than one category
Flagged Accepted Maximum MaxAccepted
BGratio too large 0 0 0.000 0.000
PKratio too large 0 0 0.000 0.000
Negative < 5sigma 0 0
Gradient too large 0 0 0.000 0.000
Profile-fitted overloads 0 0
Spots on edge 0 0
XDS misfits (outliers) 455 0
===============================================================
Writing unmerged data to file _HV7xxRWt9PT3HDO-SWS-xdsmtz-mrf.mtz in space group P 2 2 2
* Title:
From XDS file _HV7xxRWt9PT3HDO.HKL, XDS run on 20-May-2016 from images
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 XDSproject
XDScrystal
XDSdataset
116.6480 121.2830 129.5000 90.0000 90.0000 90.0000
0.96600
* Number of Columns = 13
* Number of Reflections = 77766
* Missing value set to NaN in input mtz file
* Number of Batches = 992
* Column Labels :
H K L M/ISYM BATCH I SIGI FRACTIONCALC XDET YDET ROT LP FLAG
* Column Types :
H H H Y B J Q R R R R R I
* Associated datasets :
0 0 0 0 0 0 0 0 0 0 0 0 0
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
116.6480 121.2830 129.5000 90.0000 90.0000 90.0000
* Resolution Range :
0.00031 0.06698 ( 57.119 - 3.864 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P 2 2 2' (number 16)
(spacegroup is known)
$TEXT:Reference: $$ Please cite $$
P.R.Evans, 'Scaling and assessment of data quality' Acta Cryst. D62, 72-82 (2006).
PDF
P.R.Evans, 'An introduction to data reduction: space-group determination, scaling and intensity statistics' Acta Cryst. D67, 282-292 (2011)
PDF
$$