Alharbi, Emad, Bond, Paul S orcid.org/0000-0002-8465-4823, Calinescu, Radu orcid.org/0000-0002-2678-9260 et al. (1 more author) (2019) Comparison of automated crystallographic model-building pipelines. Acta crystallographica. Section D, Structural biology. pp. 1119-1128. ISSN 2059-7983
Abstract
A comparison of four protein model-building pipelines (ARP/wARP, Buccaneer, PHENIX AutoBuild and SHELXE) was performed using data sets from 202 experimentally phased cases, both with the data as observed and truncated to simulate lower resolutions. All pipelines were run using default parameters. Additionally, an ARP/wARP run was completed using models from Buccaneer. All pipelines achieved nearly complete protein structures and low Rwork/Rfree at resolutions between 1.2 and 1.9 Å, with PHENIX AutoBuild and ARP/wARP producing slightly lower R factors. At lower resolutions, Buccaneer leads to significantly more complete models.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2019 International Union of Crystallography. Uploaded with permission of the publisher/copyright holder. Further copying may not be permitted; contact the publisher for details |
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: | 12 Dec 2019 10:30 |
Last Modified: | 05 Jan 2025 00:24 |
Published Version: | https://doi.org/10.1107/S2059798319014918 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1107/S2059798319014918 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:154554 |