Molecular-replacement phasing using predicted protein structures from AWSEM-Suite

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dc.citation.firstpage1168
dc.citation.issueNumber6
dc.citation.journalTitleIUCrJ
dc.citation.lastpage1178
dc.citation.volumeNumber7
dc.contributor.authorJin, S.
dc.contributor.authorMiller, M.D.
dc.contributor.authorChen, M.
dc.contributor.authorSchafer, N.P.
dc.contributor.authorLin, X.
dc.contributor.authorChen, X.
dc.contributor.authorPhillips, G.N.
dc.contributor.authorWolynes, P.G.
dc.contributor.orgCenter for Theoretical Biological Physics
dc.date.accessioned2020-12-16T19:47:23Z
dc.date.available2020-12-16T19:47:23Z
dc.date.issued2020
dc.description.abstractThe phase problem in X-ray crystallography arises from the fact that only the intensities, and not the phases, of the diffracting electromagnetic waves are measured directly. Molecular replacement can often estimate the relative phases of reflections starting with those derived from a template structure, which is usually a previously solved structure of a similar protein. The key factor in the success of molecular replacement is finding a good template structure. When no good solved template exists, predicted structures based partially on templates can sometimes be used to generate models for molecular replacement, thereby extending the lower bound of structural and sequence similarity required for successful structure determination. Here, the effectiveness is examined of structures predicted by a state-of-the-art prediction algorithm, the Associative memory, Water-mediated, Structure and Energy Model Suite (AWSEM-Suite), which has been shown to perform well in predicting protein structures in CASP13 when there is no significant sequence similarity to a solved protein or only very low sequence similarity to known templates. The performance of AWSEM-Suite structures in molecular replacement is discussed and the results show that AWSEM-Suite performs well in providing useful phase information, often performing better than I-TASSER-MR and the previous algorithm AWSEM-Template.
dc.identifier.citationJin, S., Miller, M.D., Chen, M., et al.. "Molecular-replacement phasing using predicted protein structures from AWSEM-Suite." <i>IUCrJ,</i> 7, no. 6 (2020) International Union of Crystallography: 1168-1178. https://doi.org/10.1107/S2052252520013494.
dc.identifier.digitalmf5047
dc.identifier.doihttps://doi.org/10.1107/S2052252520013494
dc.identifier.urihttps://hdl.handle.net/1911/109742
dc.language.isoeng
dc.publisherInternational Union of Crystallography
dc.rightsThis article is licensed under a Creative Commons Attribution 4.0 International (CC BY 4.0) license.
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.titleMolecular-replacement phasing using predicted protein structures from AWSEM-Suite
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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