联合信息蛋白结构精修：利用有限衍射数据进行精修的能量约束实空间方法。
Combined-information protein structure refinement: Potential energy-constrained real-space method for refinement with limited diffraction data.
机构信息
Baker Laboratory of Chemistry, Cornell University, Ithaca, New York 14853.
出版信息
Proc Natl Acad Sci U S A. 1982 Mar;79(6):2133-7. doi: 10.1073/pnas.79.6.2133.
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-A 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-A structure.
已经开发出一种适用于低分辨率至中等分辨率 X 射线衍射数据的、具有能量约束的实空间精修方法。为确保数据与参数的合理比例，将可调参数的数量严格限制。仅允许二面角变化；键长和键角固定在合理的物理值。使用此方法对牛胰蛋白酶抑制剂的结构进行了精修，数据仅为 2.5-A 分辨率。整个精修过程中，R 因子和电子密度图都得到了改善，最终的结构与 1.5-A 结构非常接近。
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