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:
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: P 31 2 1
Other possibilities could be:
Note
The spacegroup was determined using pointless (see log file)
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)
Note
No information on ASU contents (because no sequence information was supplied?)
xia2 produced the following reflection data files - to download,right-click on the link and select "Save Link As..."
Dataset | File name |
---|---|
All datasets | AUTOMATIC_DEFAULT_free.mtz |
NATIVE | AUTOMATIC_DEFAULT_scaled_unmerged.mtz |
Dataset | File name |
---|---|
NATIVE | AUTOMATIC_DEFAULT_scaled.sca |
Dataset | File name |
---|---|
NATIVE | AUTOMATIC_DEFAULT_scaled_unmerged.sca |
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 |
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 |
SWEEP1: batches 1 to 100
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 |