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Diffraction-geometry refinement in the DIALS framework.

ABSTRACT: 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.

SUBMITTER: Waterman DG

PROVIDER: S-EPMC4822564 | biostudies-literature | 2016 Apr

REPOSITORIES: biostudies-literature

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Diffraction-geometry refinement in the DIALS framework.

Waterman David G DG Winter Graeme G Gildea Richard J RJ Parkhurst James M JM Brewster Aaron S AS Sauter Nicholas K NK Evans Gwyndaf G

Acta crystallographica. Section D, Structural biology 20160330 Pt 4

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 ...[more]

PMID: 27050135

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