Combined-information protein structure refinement: Potential energy-constrained real-space method for refinement with limited diffraction data

机译：组合信息蛋白质结构的细化：势能受限的实空间方法用于有限衍射数据的细化

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A potential energy-constrained real-space refinement method designed for use with x-ray diffraction data of low to moderate resolution has been developed. The number of adjustable parameters is severely restricted to ensure a reasonable ratio of data to parameters. Only dihedral angles are allowed to vary; bond lengths and bond angles are fixed at physically reasonable values. The structure of bovine pancreatic trypsin inhibitor was refined by using this method with data to only 2.5-Å resolution. Both the R-factor and the electron-density map improved throughout the refinement, and the final structure was a satisfactory approximation to the 1.5-Å structure.

机译：已经开发出一种势能受限的实空间细化方法，该方法设计用于低至中等分辨率的X射线衍射数据。严格限制可调整参数的数量，以确保数据与参数的合理比例。仅二面角允许变化；键长和键角固定在物理上合理的值。使用这种方法将牛胰胰蛋白酶抑制剂的结构精制到只有2.5Å的分辨率。在整个改进过程中，R因子和电子密度图均得到改善，最终结构是1.5-Å结构的令人满意的近似值。

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期刊名称 Proceedings of the National Academy of Sciences of the United States of America
作者
Susan Fitzwater; Harold A. Scheraga;
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年(卷),期 2016(79),6
年度 2016
页码 2133–2137
总页数 5
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专利

1. Partial structure factors from disordered materials diffraction data: An approach using empirical potential structure refinement [J] . A. K. Soper Physical review. B, Condensed Matter And Materials Physics . 2005,第10期

机译：来自无序材料衍射数据的部分结构因素：使用经验势结构细化的方法
2. 12 – x In x O 19 ( x = 0.1–1.2) by the Neutron Diffraction Method]]> [J] . V. A. Turchenko, A. M. Balagurov, S. V. Trukhanov, Journal of surface investigation: x-ray, synchrotron and neutron techniques . 2019,第1期

机译： O <下标> 19 （<强调类型=“斜体”> x = 0.1-1.2））“
3. Refinement of NMR-determined protein structures with database derived mean-force potentials. [J] . Wu D, Jernigan R, Wu Z Proteins: Structure, Function, and Genetics . 2007,第1期

机译：用数据库推导的平均力势细化NMR确定的蛋白质结构。
4. Structure refinement of high-density polyehylene using x-ray powder diffraction data and the rietveld method [C] . Kenneth B. Schwartz, Robert B. Von Dreele Annual conference on applications of X-ray analysis . 1997

机译：利用X射线粉末衍射数据和RIETVELD方法结构改进高密度聚烯基
5. Structure, cation ordering and transition behaviour in Zn(2)TiO(4), MgGa(2)O(4)-Mg(2)GeO(4) spinel solid-solution and beta-Mg(3)Ga(2)GeO(8), by Rietveld refinement of X-ray or neutron diffraction data and O-17 MAS NMR. [D] . Millard, Roberta Lauren. 1997

机译：Zn（2）TiO（4），MgGa（2）O（4）-Mg（2）GeO（4）尖晶石固溶体和β-Mg（3）Ga（2）GeO的结构，阳离子有序和过渡行为（8），通过Rietveld精修X射线或中子衍射数据和O-17 MAS NMR。
6. AutomatedStructure Refinement for a Protein HeterodimerComplex Using Limited EPR Spectroscopic Data and a Rigid-Body DockingAlgorithm: A Three-Dimensional Model for an Ankyrin-CDB3 Complex [O] . SarahJ. Edwards, Christopher W. Moth, Sunghoon Kim, -1

机译：自动化的蛋白质异二聚体的结构优化使用有限的EPR光谱数据和刚体对接的复合体算法：锚蛋白-CDB3复合物的三维模型
7. Combined-information protein structure refinement: Potential energy-constrained real-space method for refinement with limited diffraction data [O] . Fitzwater, Susan, Scheraga, Harold A. 1982

机译：组合信息蛋白质结构的细化：势能受限的实空间方法用于有限衍射数据的细化
8. Assessment of Detection and Refinement Strategies for de novo Protein Structures using Force Field and Statistical Potentials [R] . Lee, M. S. , Olson, M. A. 2007

机译：使用力场和统计电位评估从头蛋白质结构的检测和细化策略

Combined-information protein structure refinement: Potential energy-constrained real-space method for refinement with limited diffraction data

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