Alharbi, Emad, Calinescu, Radu orcid.org/0000-0002-2678-9260 and Cowtan, Kevin orcid.org/0000-0002-0189-1437 (2020) Pairwise running of automated crystallographic model-building pipelines. Acta Crystallographica Section D: Structural Biology. pp. 814-823. ISSN 2059-7983
Abstract
For the last two decades, researchers have worked independently to automate protein model building, and four widely used software pipelines have been developed for this purpose: ARP/wARP, Buccaneer, Phenix AutoBuild and SHELXE. Here, the usefulness of combining these pipelines to improve the built protein structures by running them in pairwise combinations is examined. The results show that integrating these pipelines can lead to significant improvements in structure completeness and Rfree. In particular, running Phenix AutoBuild after Buccaneer improved structure completeness for 29% and 75% of the data sets that were examined at the original resolution and at a simulated lower resolution, respectively, compared with running Phenix AutoBuild on its own. In contrast, Phenix AutoBuild alone produced better structure completeness than the two pipelines combined for only 7% and 3% of these data sets.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Keywords: | model building,software,structure solution |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Computer Science (York) The University of York > Faculty of Sciences (York) > Chemistry (York) |
Depositing User: | Pure (York) |
Date Deposited: | 24 Aug 2020 08:40 |
Last Modified: | 22 Nov 2024 00:39 |
Published Version: | https://doi.org/10.1107/S2059798320010542 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1107/S2059798320010542 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:164769 |