Journal
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY
Volume 72, Issue -, Pages 558-575Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2059798316002187
Keywords
global refinement; DIALS framework; centroid refinement
Funding
- European Community's Seventh Framework Programme (FP7) under BioStruct-X [283570]
- US National Institutes of Health [GM095887, GM102520]
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Rapid data collection and modern computing resources provide the opportunity to revisit the task of optimizing the model of diffraction geometry prior to integration. A comprehensive description is given of new software that builds upon established methods by performing a single global refinement procedure, utilizing a smoothly varying model of the crystal lattice where appropriate. This global refinement technique extends to multiple data sets, providing useful constraints to handle the problem of correlated parameters, particularly for small wedges of data. Examples of advanced uses of the software are given and the design is explained in detail, with particular emphasis on the flexibility and extensibility it entails.
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