On macromolecular refinement at subatomic resolution with interatomic scatterers.
On macromolecular refinement at subatomic resolution with interatomic scatterers.
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DOI：
10.1107/s0907444907046148
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发表时间：
2007-11
期刊：
影响因子：
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通讯作者：
Urzhumtsev A
中科院分区：
文献类型：
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作者：
Afonine PV;Grosse-Kunstleve RW;Adams PD;Lunin VY;Urzhumtsev A
利用原子间散射模拟形变电子密度比多极方法简单，在亚原子分辨率下产生可比的结果，并且可以很容易地应用于大分子。在亚原子分辨率（优于1.0 μ m）下研究分子晶体中精确的电子密度分布需要比基于独立球形原子的模型更详细的模型。 在小分子晶体学中常规使用的工具是多极模型。即使在0.8-1.0 μ m的分辨率上限下，实验数据的数量也不足以进行完整的多极模型改进。 作为一种替代方案，一个更简单的模型，由传统的独立的球形原子增加了额外的散射模型成键效应已被提出。这些混合模型的几个基准数据集的细化，得到的结果是可比的质量与多极细化的结果和上级的传统模式。几个数据集的小分子和大分子的应用程序。使用PHENIX软件包的通用大分子细化模块phenix.
Modelling deformation electron density using interatomic scatters is simpler than multipolar methods, produces comparable results at subatomic resolution and can easily be applied to macromolecules. A study of the accurate electron-density distribution in molecular crystals at subatomic resolution (better than ∼1.0 Å) requires more detailed models than those based on independent spherical atoms. A tool that is conventionally used in small-molecule crystallography is the multipolar model. Even at upper resolution limits of 0.8–1.0 Å, the number of experimental data is insufficient for full multipolar model refinement. As an alternative, a simpler model composed of conventional independent spherical atoms augmented by additional scatterers to model bonding effects has been proposed. Refinement of these mixed models for several benchmark data sets gave results that were comparable in quality with the results of multipolar refinement and superior to those for conventional models. Applications to several data sets of both small molecules and macromolecules are shown. These refinements were performed using the general-purpose macromolecular refinement module phenix.refine of the PHENIX package.