Flexible torsion-angle noncrystallographic symmetry restraints for improved macromolecular structure refinement

HeaddJ.J.; EcholsN.; AfonineP.V.MoriartyN.W.GildeaR.J.AdamsP.D.

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Flexible torsion-angle noncrystallographic symmetry restraints for improved macromolecular structure refinement

机译：灵活的扭转角noncrystallographic对称约束提高大分子结构优化

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One of the great challenges in refining macromolecular crystal structures is a low data-to-parameter ratio. Historically, knowledge from chemistry has been used to help to improve this ratio. When a macromolecule crystallizes with more than one copy in the asymmetric unit, the noncrystallographic symmetry relationships can be exploited to provide additional restraints when refining the working model. However, although globally similar, NCS-related chains often have local differences. To allow for local differences between NCS-related molecules, flexible torsion-based NCS restraints have been introduced, coupled with intelligent rotamer handling for protein chains, and are available in phenix.refine for refinement of models at all resolutions.

机译：在精炼的一大挑战大分子晶体结构是较低的data-to-parameter比率。从化学已被用于帮助改善这一比率。超过一份的不对称单位,noncrystallographic对称关系可以利用提供额外的限制当细化工作模型。尽管全球相似,NCS-related链经常有地方差异。差异NCS-related分子,灵活torsion-based nc限制介绍,再加上智能旋转异构体处理对蛋白质链,可用凤凰。决议。

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《Acta crystallographica.Section D Biological crystallography.》 |2014年第5期|1346-1356|共11页
作者
HeaddJ.J.; EcholsN.; AfonineP.V.MoriartyN.W.GildeaR.J.AdamsP.D.;
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Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States, Department of;

Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States;

Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States, Diamond Light SourceLawrence Berkeley National Laboratory, Berkeley, CA 94720, United States, Duke University Medical;

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正文语种英语
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Constraint; Purification; SymmetryFLEXIBLERefiningRestraintsAutomationmolecular structure;

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Flexible torsion-angle noncrystallographic symmetry restraints for improved macromolecular structure refinement

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