Multi-crystal data reduction with xia2.multiplex

xia2.multiplex is a DIALS-based data reduction pipeline for combining integrated data from hundreds of small-wedge rotation datasets. The input to the pipeline is DIALS integrated datafiles (i.e. integrated.expt and integrated.refl files). As of DIALS version 3.25, XDS integrated data can also be processed if each INTEGRATE.HKL file is converted using dials.import_xds.

xia2.multiplex performs the following routine: unit cell filtering, Laue group analysis, unit cell refinement, scaling, resolution analysis, space group analysis and merging. Additional non-isomorphism analysis is performed and dataset statistics and clustering are presented in the xia2.multiplex.html report. For full details, see the publication at https://doi.org/10.1107/S2059798322004399 .

Although xia2.multiplex will automatically determine the resolution and space group, these can be manually overridden by setting the options resolution.d_min and symmetry.space_group.

One feature of xia2.multiplex is the ability to optionally trigger further processing of subsets of the data. This guide provides an updated description of the different clustering options, which have been updated to use more intuitively named options in xia2/DIALS versions greater than 3.22, as well as incorporating some additional features developed since this initial publication.

Tutorials for xia2.multiplex:

• Basic Usage of xia2.multiplex
• Intensity-based Clustering
• Custom Clustering via HTML
• Multiplex Filtering
• Chemical Crystallography