Auto Processing

The auto-processing pipelines are a set of pipelines for processing the raw diffraction images to produced merged intensity data (MTZ files).

For rotation crystallography, these autoprocessing pipelines are run:

• xia2-dials
• xia2-3dii
• fastDP
• multi-xia2
• autoPROC(STARANISO)

These pipelines all follow similar processing steps: finding spots on the diffraction images, indexing the spots to determine the crystal cell parameters and cell orientation, refining the models of the experiment geometry, summing the intensities for all predicted spots on the images (integration), analysing the diffraction pattern symmetry to assess the space group, scaling and merging the data.

For still-shot (ssx) data, the xia2.ssx pipeline is run, which also follows these processing steps with adaptations for still-shot images:

• xia2.ssx

There are also pipelines that aggregate and merge processed multi-crystal/ssx data from multiple collections:

• xia2.multiplex
• xia2.ssx_reduce

All autoprocessing pipelines produce merged MTZ files at a suggested resolution limit for the data. Summary statistics are displayed in ISPyB, while html reports are generated which contain more detailed analyses. Logfiles are also available for the pipelines and for some of the individual programs run. MTZ files, html reports and log files can be found in the "Logs & Files" window in each autoprocessing pipeline tab in ISPyB.

If you are missing access to files you expect to find, please contact [email protected] in the first instance who can redirect you appropriately.