Diffraction-geometry refinement in the DIALS framework

Waterman, David G.; Winter, Graeme; Gildea, Richard J.; Parkhurst, James M.; Brewster, Aaron S.; Sauter, Nicholas K.; Evans, Gwyndaf

doi:10.1107/S2059798316002187

Title: Diffraction-geometry refinement in the DIALS framework

Journal Article · Wed Mar 30 00:00:00 EDT 2016 · Acta Crystallographica. Section D. Structural Biology

DOI: https://doi.org/10.1107/S2059798316002187 · OSTI ID:1379263

Waterman, David G. ^[1]; Winter, Graeme ^[2]; Gildea, Richard J. ^[2]; Parkhurst, James M. ^[3]; Brewster, Aaron S. ^[4]; Sauter, Nicholas K. ^[4]; Evans, Gwyndaf ^[2]

Science and Technology Facilities Council (STFC), Didcot (United Kingdom). Rutherford Appleton Lab. (RAL) and Collaborative Computational Project Number 4 (CCP4)
Science and Technology Facilities Council (STFC), Harwell Campus, Oxford (United Kingdom). Diamond Light Source, Ltd.
Science and Technology Facilities Council (STFC), Harwell Campus, Oxford (United Kingdom). Diamond Light Source, Ltd.; MRC Lab. of Molecular Biology, Cambridge (United Kingdom)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

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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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: National Institutes of Health (NIH)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1379263

Journal Information:: Acta Crystallographica. Section D. Structural Biology, Journal Name: Acta Crystallographica. Section D. Structural Biology Journal Issue: 4 Vol. 72; ISSN 2059-7983; ISSN ACSDAD

Publisher:: IUCrCopyright Statement

Country of Publication:: United States

Language:: English

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59 BASIC BIOLOGICAL SCIENCES
DIALS framework
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global refinement

Title: Diffraction-geometry refinement in the DIALS framework

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