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Acta Crystallogr D Struct Biol. 2016 Apr;72(Pt 4):558-75. doi: 10.1107/S2059798316002187. Epub 2016 Mar 30.

Diffraction-geometry refinement in the DIALS framework.

Author information

1
STFC Rutherford Appleton Laboratory, Didcot OX11 0QX, England.
2
Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.
3
Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.

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.

KEYWORDS:

DIALS framework; centroid refinement; global refinement

PMID:
27050135
PMCID:
PMC4822564
DOI:
10.1107/S2059798316002187
[Indexed for MEDLINE]
Free PMC Article

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