现在，改良的技术通常可提供适用于分子置换的蛋白质 NMR 结构。
Improved technologies now routinely provide protein NMR structures useful for molecular replacement.
机构信息
Center for Advanced Biotechnology and Medicine, Rutgers, The State University of New Jersey, and Robert Wood Johnson Medical School, UMDNJ, Piscataway, NJ 08854, USA.
出版信息
Structure. 2011 Jun 8;19(6):757-66. doi: 10.1016/j.str.2011.04.005.
Molecular replacement (MR) is widely used for addressing the phase problem in X-ray crystallography. Historically, crystallographers have had limited success using NMR structures as MR search models. Here, we report a comprehensive investigation of the utility of protein NMR ensembles as MR search models, using data for 25 pairs of X-ray and NMR structures solved and refined using modern NMR methods. Starting from NMR ensembles prepared by an improved protocol, FindCore, correct MR solutions were obtained for 22 targets. Based on these solutions, automatic model rebuilding could be done successfully. Rosetta refinement of NMR structures provided MR solutions for another two proteins. We also demonstrate that such properly prepared NMR ensembles and X-ray crystal structures have similar performance when used as MR search models for homologous structures, particularly for targets with sequence identity >40%.
分子置换（MR）广泛用于解决 X 射线晶体学中的相位问题。从历史上看，晶体学家使用 NMR 结构作为 MR 搜索模型的成功率有限。在这里，我们报告了一项关于使用蛋白质 NMR 集合作为 MR 搜索模型的效用的综合研究，使用了 25 对使用现代 NMR 方法解决和精炼的 X 射线和 NMR 结构的数据。从使用改进的 FindCore 协议制备的 NMR 集合开始，我们获得了 22 个目标的正确 MR 解决方案。基于这些解决方案，可以成功地进行自动模型重建。罗塞塔（Rosetta）对 NMR 结构的细化为另外两个蛋白质提供了 MR 解决方案。我们还证明，当用作同源结构的 MR 搜索模型时，经过适当制备的 NMR 集合和 X 射线晶体结构具有相似的性能，尤其是对于序列同一性> 40％的目标。
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