Activities per year
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.
Original language | English |
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Pages (from-to) | 1192-1200 |
Journal | Acta crystallographica. Section D, Structural biology |
Volume | 76 |
Issue number | 12 |
Early online date | 19 Nov 2020 |
DOIs | |
Publication status | Published - Dec 2020 |
Activities
- 1 Invited talk
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What's new in CCP4
Kevin Douglas Cowtan (Invited speaker)
5 Jan 2021Activity: Talk or presentation › Invited talk
Projects
- 3 Finished
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CCP4 Advanced integrated approaches to macromolecular structure determination
BBSRC (BIOTECHNOLOGY AND BIOLOGICAL SCIENCES RESEARCH COUNCIL)
1/04/19 → 31/03/24
Project: Research project (funded) › Research
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White Rose Doctoral Training Partnership in Mechanistic Biology and its Strategic Application
1/10/15 → 30/09/23
Project: Research project (funded) › Studentship (central)
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CCP4 Grant Renewal 2014-2019: Question-driven crystallographic data
BBSRC (BIOTECHNOLOGY AND BIOLOGICAL SCIENCES RESEARCH COUNCIL)
1/04/15 → 31/03/20
Project: Research project (funded) › Research
Datasets
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Shift field refinement of macromolecular atomic models
Cowtan, K. (Creator), University of York, 28 Sept 2020
DOI: 10.15124/5d8e7307-7bde-4e47-875d-5f15f30177bd
Dataset