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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- National Institutes of Health (NIH)
- OSTI Identifier:
- 1379263
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Acta Crystallographica. Section D. Structural Biology
- Additional Journal Information:
- Journal Volume: 72; Journal Issue: 4; Journal ID: ISSN 2059-7983
- Publisher:
- IUCr
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 59 BASIC BIOLOGICAL SCIENCES; global refinement; DIALS framework; centroid refinement
Citation Formats
Waterman, David G., Winter, Graeme, Gildea, Richard J., Parkhurst, James M., Brewster, Aaron S., Sauter, Nicholas K., and Evans, Gwyndaf. Diffraction-geometry refinement in the DIALS framework. United States: N. p., 2016.
Web. doi:10.1107/S2059798316002187.
Waterman, David G., Winter, Graeme, Gildea, Richard J., Parkhurst, James M., Brewster, Aaron S., Sauter, Nicholas K., & Evans, Gwyndaf. Diffraction-geometry refinement in the DIALS framework. United States. https://doi.org/10.1107/S2059798316002187
Waterman, David G., Winter, Graeme, Gildea, Richard J., Parkhurst, James M., Brewster, Aaron S., Sauter, Nicholas K., and Evans, Gwyndaf. Wed .
"Diffraction-geometry refinement in the DIALS framework". United States. https://doi.org/10.1107/S2059798316002187. https://www.osti.gov/servlets/purl/1379263.
@article{osti_1379263,
title = {Diffraction-geometry refinement in the DIALS framework},
author = {Waterman, David G. and Winter, Graeme and Gildea, Richard J. and Parkhurst, James M. and Brewster, Aaron S. and Sauter, Nicholas K. and Evans, Gwyndaf},
abstractNote = {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.},
doi = {10.1107/S2059798316002187},
journal = {Acta Crystallographica. Section D. Structural Biology},
number = 4,
volume = 72,
place = {United States},
year = {Wed Mar 30 00:00:00 EDT 2016},
month = {Wed Mar 30 00:00:00 EDT 2016}
}
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Figure 1: The diffraction geometry of the simple central impact model used by DIALS. Vectors are expressed in either a reciprocal-space or real-space laboratory frame. The rotation axis $\hat{e}$ intersects the origin of laboratory space within the crystal at Oc and defines a right-handed rotation. The direct-beam wavevector s0 passesmore »
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