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    REdiii: a pipeline for automated structure solution

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    Authors
    Bohn, Markus-Frederik
    Schiffer, Celia A.
    UMass Chan Affiliations
    Department of Biochemistry and Molecular Pharmacology
    Document Type
    Journal Article
    Publication Date
    2015-05-01
    Keywords
    REdiii
    automated structure solution
    Biochemistry
    Medicinal Chemistry and Pharmaceutics
    Medicinal-Pharmaceutical Chemistry
    Molecular Biology
    Structural Biology
    
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    Abstract
    High-throughput crystallographic approaches require integrated software solutions to minimize the need for manual effort. REdiii is a system that allows fully automated crystallographic structure solution by integrating existing crystallographic software into an adaptive and partly autonomous workflow engine. The program can be initiated after collecting the first frame of diffraction data and is able to perform processing, molecular-replacement phasing, chain tracing, ligand fitting and refinement without further user intervention. Preset values for each software component allow efficient progress with high-quality data and known parameters. The adaptive workflow engine can determine whether some parameters require modifications and choose alternative software strategies in case the preconfigured solution is inadequate. This integrated pipeline is targeted at providing a comprehensive and efficient approach to screening for ligand-bound co-crystal structures while minimizing repetitiveness and allowing a high-throughput scientific discovery process.
    Source
    Acta Crystallogr D Biol Crystallogr. 2015 May;71(Pt 5):1059-67. doi: 10.1107/S139900471500303X. Epub 2015 Apr 24. Link to article on publisher's site
    DOI
    10.1107/S139900471500303X
    Permanent Link to this Item
    http://hdl.handle.net/20.500.14038/48863
    PubMed ID
    25945571
    Related Resources
    Link to Article in PubMed
    Rights

    Publisher PDF posted as allowed by the publisher's author rights policy at http://journals.iucr.org/services/authorrights.html

    ae974a485f413a2113503eed53cd6c53
    10.1107/S139900471500303X
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