Result:
Best Solution: point group I 2 3
| Reindex operator: | [h,k,l] |
|---|---|
| Laue group probability: | 1.000 |
| Systematic absence probability: | 1.000 |
| Total probability: | 1.000 |
| Space group confidence: | 0.000 |
| Laue group confidence | 0.000 |
Unit cell: 101.7 101.7 101.7 90 90 90
41.53 to 1.27 - Resolution range selected on input
Number of batches in file: 2398
The following warnings were issued:
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### CCP4 6.1: POINTLESS version 1.5.8 : 02/08/10##
###############################################################
User: unknown Run date: 27/12/2010 Run time: 20:20:59
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.
Release Date: 2nd August 2010
******************************************************
* *
* POINTLESS *
* 1.5.8 *
* *
* Determine Laue group from unmerged intensities *
* Phil Evans MRC LMB, Cambridge *
* Uses cctbx routines by Ralf Grosse-Kunstleve et al.*
* *
******************************************************
$TEXT:Warning:$$ $$
WARNING: In LAUEGROUP command:
Rhombohedral group name HKLIN will be used in the hexagonal [H] setting HKLIN
$$
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /home/gw56/xtal/ccp4/ccp4-6.1.13/lib/data/syminfo.lib
Reflection list generated from file:
/home/gw56/ccp4/lunchtime_bytes/poly_three/DEFAULT/scale/AUTOMATIC_DEFAULT_sorted.mtz
Title: From XDS file SCALED_NATIVE_SWEEP13.HKL, XDS run on 27-Dec-2010 from i
Space group from HKLIN file : I 2 3
Cell: 101.72 101.72 101.72 90.00 90.00 90.00
Resolution range in file: 41.53 1.27
===============================================================
>*> Summary of test data read in:
Resolution range accepted: 41.53 1.27
Number of reflections = 34613
Number of observations = 546944
Number of parts = 546944
Number of batches = 2398
Number of datasets = 1
Project: AUTOMATIC Crystal: DEFAULT Dataset: NATIVE
Run number: 1 consists of batches 1 to 120
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 2 consists of batches 1001 to 1120
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 3 consists of batches 2001 to 2119
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 4 consists of batches 3001 to 3118
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 5 consists of batches 4001 to 4059
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 6 consists of batches 5001 to 5060
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 7 consists of batches 6001 to 6059
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 8 consists of batches 7001 to 7117
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 9 consists of batches 8001 to 8119
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 10 consists of batches 9001 to 9120
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 11 consists of batches 10001 to 10120
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 12 consists of batches 11001 to 11060
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 13 consists of batches 12001 to 12119
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 14 consists of batches 13001 to 13120
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 15 consists of batches 14001 to 14119
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 16 consists of batches 15001 to 15120
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 17 consists of batches 16001 to 16059
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 18 consists of batches 17001 to 17058
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 19 consists of batches 18001 to 18098
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 20 consists of batches 19001 to 19100
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 21 consists of batches 20001 to 20059
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 22 consists of batches 21001 to 21059
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 23 consists of batches 22001 to 22060
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 24 consists of batches 23001 to 23058
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 25 consists of batches 24001 to 24058
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 26 consists of batches 25001 to 25060
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Run number: 27 consists of batches 26001 to 26060
Closest reciprocal axis to spindle: c* (angle 0 degrees)
Average unit cell: 101.72 101.72 101.72 90.00 90.00 90.00
===============================================================
Reindexing or changing symmetry to selected Laue group I m -3
Reindex operator from input cell to given Lauegroup: [h,k,l]
h' = ( h k l ) ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
Unit cell after reindexing: 101.72 101.72 101.72 90.00 90.00 90.00
Number of reflections = 34613
Number of observations = 546944
Average multiplicity = 15.8
Resolution range in list: 41.53 -> 1.27
Intensity normalisation for each run:
Run 1: B-factor = nan + nan * time (final B nan)
Run 2: B-factor = nan + nan * time (final B nan)
Run 3: B-factor = nan + nan * time (final B nan)
Run 4: B-factor = nan + nan * time (final B nan)
Run 5: B-factor = nan + nan * time (final B nan)
Run 6: B-factor = nan + nan * time (final B nan)
Run 7: B-factor = nan + nan * time (final B nan)
Run 8: B-factor = nan + nan * time (final B nan)
Run 9: B-factor = nan + nan * time (final B nan)
Run 10: B-factor = nan + nan * time (final B nan)
Run 11: B-factor = nan + nan * time (final B nan)
Run 12: B-factor = nan + nan * time (final B nan)
Run 13: B-factor = nan + nan * time (final B nan)
Run 14: B-factor = nan + nan * time (final B nan)
Run 15: B-factor = nan + nan * time (final B nan)
Run 16: B-factor = nan + nan * time (final B nan)
Run 17: B-factor = nan + nan * time (final B nan)
Run 18: B-factor = nan + nan * time (final B nan)
Run 19: B-factor = nan + nan * time (final B nan)
Run 20: B-factor = nan + nan * time (final B nan)
Run 21: B-factor = nan + nan * time (final B nan)
Run 22: B-factor = nan + nan * time (final B nan)
Run 23: B-factor = nan + nan * time (final B nan)
Run 24: B-factor = nan + nan * time (final B nan)
Run 25: B-factor = nan + nan * time (final B nan)
Run 26: B-factor = nan + nan * time (final B nan)
Run 27: B-factor = nan + nan * time (final B nan)
Resolution range reset to 41.53 to 6.88
using I/sigmaI cutoff 6.0
********************************************************
Testing Lauegroups for systematic absences
------------------------------------------
No systematic absence zones to test in this lattice group
Possible spacegroups:
--------------------
Indistinguishable space groups are grouped together on successive lines
'Reindex' is the operator to convert from the input hklin frame to the standard spacegroup frame.
'TotProb' is a total probability estimate (unnormalised)
'SysAbsProb' is an estimate of the probability of the space group based on
the observed systematic absences.
'Conditions' are the reflection conditions (absences)
Spacegroup TotProb SysAbsProb Reindex Conditions
<I 2 3> (197) 1.000 1.000
<I 21 3> (199) 1.000 1.000
---------------------------------------------------------------
Choosing between possible best groups:
Space group Point group Reindex
I 2 3 I 2 3 [h,k,l]
I 21 3 I 2 3 [h,k,l]
Selecting point group I 2 3 as multiple space groups have the same score
Space group confidence (= Sqrt(Score * (Score - NextBestScore))) = 0.00
Laue group confidence (= Sqrt(Score * (Score - NextBestScore))) = 0.00
$TEXT:Result: $$ $$ Best Solution: point group I 2 3 Reindex operator: [h,k,l] Laue group probability: 1.000 Systematic absence probability: 1.000 Total probability: 1.000 Space group confidence: 0.000 Laue group confidence 0.000 Unit cell: 101.7 101.7 101.7 90 90 90 41.53 to 1.27 - Resolution range selected on input Number of batches in file: 2398 $$
HKLIN spacegroup: I 2 3 body-centred cubic
Filename: /home/gw56/ccp4/lunchtime_bytes/poly_three/DEFAULT/scale/AUTOMATIC_DEFAULT_sorted.mtz
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Writing unmerged data to file pointless.mtz in point group I 2 3
Reindexing operator [h,k,l]
Real space transformation (x,y,z)
* Title:
From XDS file SCALED_NATIVE_SWEEP13.HKL, XDS run on 27-Dec-2010 from i
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 AUTOMATIC
DEFAULT
NATIVE
101.7200 101.7200 101.7200 90.0000 90.0000 90.0000
0.97860
* Number of Columns = 11
* Number of Reflections = 546944
* Missing value set to NaN in input mtz file
* Number of Batches = 2398
* Column Labels :
H K L M/ISYM BATCH I SIGI XDET YDET ROT FLAG
* Column Types :
H H H Y B J Q R R R I
* Associated datasets :
0 0 0 0 0 0 0 0 0 0 0
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
101.7200 101.7200 101.7200 90.0000 90.0000 90.0000
* Resolution Range :
0.00058 0.61680 ( 41.527 - 1.273 A )
* Sort Order :
1 2 3 4 5
* Space group = 'I 2 3' (number 197)
$TEXT:Reference: $$ Please reference $$
P.R.Evans, 'Scaling and assessment of data quality' Acta Cryst. D62, 72-82 (2006).
$$
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