利用 Phenix 和 Rosetta 进行改进的低分辨率晶体学精修。
Improved low-resolution crystallographic refinement with Phenix and Rosetta.
机构信息
1] Department of Biochemistry, University of Washington, Seattle, Washington, USA. [2].
出版信息
Nat Methods. 2013 Nov;10(11):1102-4. doi: 10.1038/nmeth.2648. Epub 2013 Sep 29.
Abstract
Refinement of macromolecular structures against low-resolution crystallographic data is limited by the ability of current methods to converge on a structure with realistic geometry. We developed a low-resolution crystallographic refinement method that combines the Rosetta sampling methodology and energy function with reciprocal-space X-ray refinement in Phenix. On a set of difficult low-resolution cases, the method yielded improved model geometry and lower free R factors than alternate refinement methods.
摘要
针对低分辨率晶体学数据对大分子结构进行精修受到当前方法收敛到具有真实几何形状的结构的能力的限制。我们开发了一种低分辨率晶体学精修方法，该方法将 Rosetta 采样方法和能量函数与 Phenix 中的倒易空间 X 射线精修相结合。在一组困难的低分辨率情况下，该方法产生的模型几何形状优于其他精修方法，自由 R 因子也更低。
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