xia2 Processing Report: AUTOMATIC

XIA2 version 0.3.2.0 completed with status 'normal termination'

Read output from /home/gw56/ccp4/lunchtime_bytes/poly_three

NATIVE
Wavelength (Å)0.97860
High resolution limit1.81(8.08 - 1.81)
Low resolution limit41.53(41.53 - 1.85)
Completeness100.0(99.5 - 100.0)
Multiplicity25.1(22.9 - 21.5)
I/sigma11.1(21.5 - 4.1)
Rmerge0.282(0.125 - 0.898)
Anomalous completeness100.0(100.0 - 100.0)
Anomalous multiplicity12.0(12.1 - 10.4)
See all statistics
 
Unit cell dimensions: a (Å)101.720
b (Å)101.720
c (Å)101.720
α (°)90.000
β (°)90.000
γ (°)90.000
 
Spacegroup
 
Sfcheck twinning score1.89
Ambiguous score (1.6 < score < 1.9)
All crystallographic parameters..

Contents of the rest of this document:

Crystallographic parameters

Unit cell

abcαβ&gamma
101.720 101.720 101.720 90.000 90.000 90.000 

The unit cell parameters are the average for all measurements

Spacegroup

Spacegroup:

No likely alternatives to this spacegroup

The spacegroup was determined using pointless (see log file)

Twinning analysis

Overall twinning score: 1.89

Ambiguous score (1.6 < score < 1.9)

The twinning score is the value of <E4>/<I2> reported by sfcheck (see documentation)

Asymmetric unit contents

No information on ASU contents (because no sequence information was supplied?)

Output files

Reflection data files

xia2 produced the following reflection data files - to download, right-click on the link and select "Save Link As..."

MTZ files
Useful for: CCP4 and Phenix
DatasetFile name
All datasetsAUTOMATIC_DEFAULT_free.mtz
SCA files
Useful for: AutoSHARP etc
DatasetFile name
NATIVEAUTOMATIC_DEFAULT_scaled.sca
SCA_UNMERGED files
Useful for: XPREP and Shelx C/D/E
DatasetFile name
NATIVEAUTOMATIC_DEFAULT_unmerged.sca

Log files

The log files are located in /home/gw56/ccp4/lunchtime_bytes/poly_three/LogFiles and are grouped by processing stage:

Integration
Integration of each sweep
AUTOMATIC_DEFAULT_NATIVE_SWEEP13_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP4_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP26_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP21_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP31_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP38_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP28_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP24_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP8_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP5_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP36_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP32_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP29_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP39_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP42_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP33_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP25_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP14_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP23_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP15_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP19_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP41_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP34_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP27_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP37_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP35_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP40_INTEGRATE.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP40_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP31_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP14_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP28_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP38_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP34_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP29_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP8_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP23_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP35_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP5_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP42_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP13_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP37_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP33_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP15_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP26_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP4_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP24_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP36_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP27_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP41_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP25_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP32_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP39_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP19_CORRECT.logoriginal
AUTOMATIC_DEFAULT_NATIVE_SWEEP21_CORRECT.logoriginal
Spacegroup Determination
Decision making for the spacegroup assignment
AUTOMATIC_DEFAULT_pointless.logoriginalhtml See warnings
Scaling and merging
Scaling together all the data for this crystal
AUTOMATIC_DEFAULT_XSCALE.logoriginal
Merging results for all of the data for the crystal
AUTOMATIC_DEFAULT_scala.logoriginalhtml
Analysis
Intensity analysis for each wavelength of data
AUTOMATIC_DEFAULT_NATIVE_truncate.logoriginalhtml See warnings
Cumulative radiation damage analysis
DEFAULT_chef_1.logoriginalhtml

xia2 Journal file

More detailed information on what xia2 did can be found in the "journal" file:

Integration status per image

The following sections show the status of each image from the final integration run performed on each sweep within each dataset.The table below summarises the image status for each dataset and sweep.

DatasetSweepGood
Ok
Bad rmsd
Overloaded
Many bad
Blank
Abandoned
Total
NATIVESWEEP13120000000120
SWEEP14120000000120
SWEEP15120000000120
SWEEP196400000064
SWEEP216000000060
SWEEP236000000060
SWEEP246000000060
SWEEP25100000000100
SWEEP26100000000100
SWEEP27120000000120
SWEEP28120000000120
SWEEP29120000000120
SWEEP316000000060
SWEEP326000000060
SWEEP33120000000120
SWEEP34120000000120
SWEEP35120000000120
SWEEP366000000060
SWEEP376000000060
SWEEP3800000000
SWEEP396000000060
SWEEP46000000060
SWEEP406000000060
SWEEP416000000060
SWEEP426000000060
SWEEP56000000060
SWEEP8120000000120

Dataset NATIVE

SWEEP13: batches 1 to 120



SWEEP14: batches 1 to 120



SWEEP15: batches 1 to 120



SWEEP19: batches 1 to 120



SWEEP21: batches 1 to 60


SWEEP23: batches 1 to 60


SWEEP24: batches 1 to 60


SWEEP25: batches 1 to 100



SWEEP26: batches 1 to 100



SWEEP27: batches 1 to 120



SWEEP28: batches 1 to 120



SWEEP29: batches 1 to 120



SWEEP31: batches 1 to 60


SWEEP32: batches 1 to 120


SWEEP33: batches 1 to 120



SWEEP34: batches 1 to 120



SWEEP35: batches 1 to 120



SWEEP36: batches 1 to 60


SWEEP37: batches 1 to 60


SWEEP38: batches 1 to 60


SWEEP39: batches 1 to 60


SWEEP4: batches 1 to 60


SWEEP40: batches 1 to 60


SWEEP41: batches 1 to 60


SWEEP42: batches 1 to 60


SWEEP5: batches 1 to 60


SWEEP8: batches 1 to 120



Detailed statistics for each dataset

Detailed statistics for each dataset as reported by Scala

Dataset NATIVE

OverallLowHigh
High resolution limit1.818.081.81
Low resolution limit41.5341.531.85
Completeness100.099.5100.0
Multiplicity25.122.921.5
I/sigma11.121.54.1
Rmerge0.2820.1250.898
Rmeas(I)0.2880.1280.92
Rmeas(I+/-)0.2880.1280.92
Rpim(I)0.0570.0260.197
Rpim(I+/-)0.0570.0260.197
Wilson B factor14.653
Partial bias0.00.00.0
Anomalous completeness100.0100.0100.0
Anomalous multiplicity12.012.110.4
Anomalous correlation0.0010.077-0.009
Anomalous slope0.9760.00.0
Total observations406736.04708.025117.0
Total unique16192.0206.01166.0

Credits

Software used

  • ccp4
  • pointless
  • scala
  • xds
  • xia2

xia2 Details

Details about this run:

Version0.3.2.0
Run time01h 29m 16s
Command linexia2 -failover -microcrystal -3diir -xinfo ../poly.xinfo
Termination statusnormal termination
xia2.txt file/home/gw56/ccp4/lunchtime_bytes/poly_three/xia2.txt

This file was generated for you from xia2 output by Xia2html 0.0.5 on Tue Dec 28 12:00:53 2010
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