Note

This methods is written maybe one year ago, it's published for memorandum only.

Intro

Xia2 is an expert system for automated reduction of X-ray diffraction data from macromolecular crystals. It's open-source and you can get its source code here.

In my workflow, Xia2 is much easier to use than XDS. However, you can only run Xia2 in CLI while there exists a GUI for XDS: XDSGUI.

Usage

You can change your directory to the folder containing the images, and run the following:

xia2 pipeline=dials .

Note that Xia2 can utilize kinds of pipelines to process your data, such as dials, dials-aimless, XDS, and XSCALE. You can find lots of parameters here. If you collect your data in SSRF 10U2, you may also need to change the goniometer axes by adding goniometer.axes=0,1,0.

xia2 pipeline=dials-aimless ./ goniometer.axes=0.000000,1.000000,0.000000 xia2.settings.resolution.d_min=1.89

[!NOTE]

The parameters in the above link seem not complete and I can't find the complete one. But you can refer to the Phil format file in the directory where you run Xia2.

Check result

A xia2.html file will be generated in the running directory, which contains the summary.