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Decision making in xia2

DOI: 10.1107/S0907444913015308 DOI Help
PMID: 23793152 PMID Help

Authors: Graeme Winter (Diamond Light Source) , Carina Lobley (Diamond Light Source) , Stephen Prince (University of Manchester)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Acta Crystallographica Section D Biological Crystallography , VOL 69 , PAGES 1260 - 1273

State: Published (Approved)
Published: July 2013

Open Access Open Access

Abstract: xia2 is an expert system for the automated reduction of macromolecular crystallography (MX) data employing well trusted existing software. The system can process a full MX data set consisting of one or more sequences of images at one or more wavelengths from images to structure-factor amplitudes with no user input. To achieve this many decisions are made, the rationale for which is described here. In addition, it is critical to support the testing of hypotheses and to allow feedback of results from later stages in the analysis to earlier points where decisions were made: the flexible framework employed by xia2 to support this feedback is summarized here. While the decision-making protocols described here were developed for xia2, they are equally applicable to interactive data reduction.

Journal Keywords: Automation; Data Reduction; Expert System; Xia2

Subject Areas: Technique Development, Biology and Bio-materials


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