Cowtan, Kevin Douglas orcid.org/0000-0002-0189-1437, Metcalfe, Stephen Arthur and Bond, Paul orcid.org/0000-0002-8465-4823 (2020) Shift-field refinement of macromolecular atomic models. Acta crystallographica. Section D, Structural biology. pp. 1192-1200. ISSN 2059-7983
Abstract
The aim of crystallographic structure solution is typically to determine an atomic model which accurately accounts for an observed diffraction pattern. A key step in this process is the refinement of the parameters of an initial model, which is most often determined by molecular replacement using another structure which is broadly similar to the structure of interest. In macromolecular crystallography, the resolution of the data is typically insufficient to determine the positional and uncertainty parameters for each individual atom, and so stereochemical information is used to supplement the observational data. Here, a new approach to refinement is evaluated in which a `shift field' is determined which describes changes to model parameters affecting whole regions of the model rather than individual atoms only, with the size of the affected region being a key parameter of the calculation which can be changed in accordance with the resolution of the data. It is demonstrated that this approach can improve the radius of convergence of the refinement calculation while also dramatically reducing the calculation time.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Funding Information: | Funder Grant number BBSRC (BIOTECHNOLOGY AND BIOLOGICAL SCIENCES RESEARCH COUNCIL) BB/S005099/1 BBSRC (BIOTECHNOLOGY AND BIOLOGICAL SCIENCES RESEARCH COUNCIL) BB/L006383/1 UNSPECIFIED BB/M011151/1 |
Depositing User: | Pure (York) |
Date Deposited: | 07 Dec 2020 12:20 |
Last Modified: | 27 Dec 2024 00:17 |
Published Version: | https://doi.org/10.1107/S2059798320013170 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1107/S2059798320013170 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:168757 |