xia2 Processing Report: AUTOMATIC

xia2 version 0.5.111-gcc9b836 completed with status 'normal termination'

Read output from /home/jamesh/projects/example_data_sets/ALS/831/1rb5/dials/

  NATIVE
Wavelength (Å) 0.97951
High resolution limit 2.34 ( 2.38 - 2.34)
Low resolution limit 46.93 ( 2.34 - 2.38)
Completeness 100.00
Multiplicity 5.27
CC-half 0.9975
I/sigma 9.63
Rmerge(I) 0.1322
Anomalous completeness 99.00
Anomalous multiplicity 2.80
   
Unit cell dimensions: a (Å) 90.369
b (Å) 90.369
c (Å) 46.928
α (°) 90.000
β (°) 90.000
γ (°) 120.000
   
Space group P 31 2 1
   
Twinning score 1.93
  Your data do not appear twinned

Contents of the rest of this document:

Crystallographic parameters

Unit cell

a (Å) b (Å) c (Å) α (°) β (°) γ (°)
90.369 90.369 46.928 90 90 120

Note

The unit cell parameters are the average for all measurements.

Space group

Space group: P 31 2 1

Other possibilities could be:

Note

The spacegroup was determined using pointless (see log file)

Twinning analysis

Overall twinning score: 1.93 Your data do not appear twinned

Note

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

Asymmetric unit contents

Note

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)

Dataset File name
All datasets AUTOMATIC_DEFAULT_free.mtz
NATIVE AUTOMATIC_DEFAULT_scaled_unmerged.mtz

SCA files (useful for AutoSHARP, etc.)

Dataset File name
NATIVE AUTOMATIC_DEFAULT_scaled.sca

SCA_UNMERGED files (useful for XPREP and Shelx C/D/E)

Dataset File name
NATIVE AUTOMATIC_DEFAULT_scaled_unmerged.sca

Log files

The log files are located in /home/jamesh/projects/example_data_sets/ALS/831/1rb5/dials/LogFiles and are grouped by processing stage:

     
AUTOMATIC_DEFAULT_NATIVE_SWEEP1_INDEX.log original html
AUTOMATIC_DEFAULT_NATIVE_SWEEP1_REFINE.log original html
AUTOMATIC_DEFAULT_NATIVE_SWEEP1_INTEGRATE.log original html
AUTOMATIC_DEFAULT_pointless.log original html
AUTOMATIC_DEFAULT_aimless.log original html
AUTOMATIC_DEFAULT_NATIVE_truncate.log original html

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.

Dataset Sweep Good Ok Bad rmsd Overloaded Many bad Weak Abandoned Total
NATIVE SWEEP1 100 0 0 0 0 0 0 100

Dataset NATIVE

SWEEP1: batches 1 to 100

Detailed statistics for each dataset

Dataset NATIVE

  Overall Low High
High resolution limit 2.34 6.35 2.34
Low resolution limit 46.93 46.94 2.38
Completeness 100 100.0 99.3
Multiplicity 5.3 5.0 5.5
I/sigma 9.6 29.7 1.6
Rmerge(I) 0.132 0.057 1.224
Rmerge(I+/-) 0.099 0.024 1.099
Rmeas(I) 0.147 0.063 1.356
Rmeas(I+/-) 0.122 0.030 1.369
Rpim(I) 0.063 0.027 0.577
Rpim(I+/-) 0.071 0.017 0.805
CC half 0.998 0.999 0.527
Wilson B factor 25.332    
Anomalous completeness 99 94.8 5.0
Anomalous multiplicity 2.8 2.9 2.8
Anomalous correlation 0.61 0.915 -0.001
Anomalous slope 1.304    
Total observations 50413 2629 2494
Total unique 9569 531 453

References

Evans, P. (2006) Acta Cryst. D62, 72-82.

Evans, P. R. and Murshudov, G. N. (2013) Acta Cryst. D69, 1204-1214.

Winn, M. D. et al. (2011) Acta Cryst. D67, 235-242.

Winter, G. (2010) J. Appl. Cryst. 43, 186-190.