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dc.contributor.authorCroll, Tristanen
dc.date.accessioned2018-06-14T08:40:15Z
dc.date.available2018-06-14T08:40:15Z
dc.date.issued2018-06en
dc.identifier.issn2059-7983
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/277028
dc.description.abstractThis paper introduces ISOLDE, a new software package designed to provide an intuitive environment for high-fidelity interactive remodelling/refinement of macromolecular models into electron density maps. ISOLDE combines interactive molecular dynamics flexible fitting with modern molecular graphics visualisation and established structural biology libraries to provide an immersive interface wherein the model constantly acts to maintain physically realistic conformations as the user interacts with it by directly tugging atoms with a mouse or haptic interface or applying/removing restraints. In addition, common validation tasks are accelerated and visualised in real-time. Using the recently-described 3.8Å cryo-EM structure of the eukaryotic minichromosome maintenance (MCM) helicase complex as a case study, here I demonstrate how ISOLDE can be used alongside other modern refinement tools to avoid common pitfalls of low-resolution modelling and improve the quality of the final model. A detailed analysis of changes between the initial and final model provides a somewhat sobering insight into the dangers of relying on a small number of validation metrics to judge the quality of a low-resolution model.
dc.format.mediumPrint-Electronicen
dc.languageengen
dc.publisherWiley-Blackwell
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.subjectMacromolecular Substancesen
dc.subjectFungal Proteinsen
dc.subjectCryoelectron Microscopyen
dc.subjectModels, Molecularen
dc.subjectComputer Simulationen
dc.subjectSoftwareen
dc.subjectValidation Studies as Topicen
dc.subjectMolecular Dynamics Simulationen
dc.subjectMinichromosome Maintenance Proteinsen
dc.subjectData Accuracyen
dc.titleISOLDE: a physically realistic environment for model building into low-resolution electron-density maps.en
dc.typeArticle
prism.endingPage530
prism.issueIdentifierPt 6en
prism.publicationDate2018en
prism.publicationNameActa crystallographica. Section D, Structural biologyen
prism.startingPage519
prism.volume74en
dc.identifier.doi10.17863/CAM.24327
dcterms.dateAccepted2018-02-09en
rioxxterms.versionofrecord10.1107/s2059798318002425en
rioxxterms.versionVoR*
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2018-06en
dc.contributor.orcidCroll, Tristan [0000-0002-3514-8377]
dc.identifier.eissn2059-7983
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idWellcome Trust (082961/Z/07/A)
pubs.funder-project-idWellcome Trust (082961/Z/07/Z)
cam.orpheus.successThu Jan 30 12:58:59 GMT 2020 - The item has an open VoR version.*
rioxxterms.freetoread.startdate2100-01-01


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Attribution 4.0 International
Except where otherwise noted, this item's licence is described as Attribution 4.0 International