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首页> 外文期刊>Acta crystallographica. Section D, Biological crystallography. >Iterative model building, structure refinement and density modification with the PHENIX AutoBuild wizard
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Iterative model building, structure refinement and density modification with the PHENIX AutoBuild wizard

机译:迭代模型建立,细化和结构密度与凤凰修改自动构建向导

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摘要

The PHENIX AutoBuild wizard is a highly automated tool for iterative model building, structure refinement and density modification using RESOLVE model building, RESOLVE statistical density modification and phenix.refine structure refinement. Recent advances in the AutoBuild wizard and phenix.refine include automated detection and application of NCS from models as they are built, extensive model-completion algorithms and automated solvent-molecule picking. Model-completion algorithms in the AutoBuild wizard include loop building, crossovers between chains in different models of a structure and side-chain optimization. The AutoBuild wizard has been applied to a set of 48 structures at resolutions ranging from 1.1 to 3.2 A, resulting in a mean R factor of 0.24 and a mean free R factor of 0.29. The R factor of the final model is dependent on the quality of the starting electron density and is relatively independent of resolution.
机译:凤凰自动构建向导是一个高度自动化迭代模型建立中,工具结构细化和密度修改使用的决心模型建立,解决统计密度修改和凤凰。细化。向导和凤凰。从模型作为检测和nc的应用他们建造的,广泛的model-completion算法和自动solvent-molecule挑选。自动构建向导包括循环建筑,在不同模型之间的跨界车链一个结构和侧链的优化。自动构建向导被应用到一组48结构在决议从1.1到3.2不等一个,导致平均R因子0.24,平均自由R因子为0.29。最终的模型依赖的质量从电子密度和相对独立的决议。

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