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Diffraction-geometry refinement in the DIALS framework

DOI: 10.1107/S2059798316002187 DOI Help

Authors: David G. Waterman (Diamond Light Source; STFC) , Graeme Winter (Diamond Light Source) , Richard J. Gildea (Diamond Light Source) , James M. Parkhurst (Diamond Light Source) , Aaron S. Brewster (Lawrence Berkeley National Laboratory) , Nicholas K. Sauter (Lawrence Berkeley National Laboratory) , Gwyndaf Evans (Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Acta Crystallographica Section D Structural Biology , VOL 72 (4) , PAGES 558 - 575

State: Published (Approved)
Published: April 2016

Open Access Open Access

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.

Journal Keywords: Global refinement; DIALS framework; centroid refinement.

Subject Areas: Biology and Bio-materials

Instruments: I03-Macromolecular Crystallography , I04-Macromolecular Crystallography

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