Clore G Marius
Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland, USA.
Methods Enzymol. 2015;564:485-97. doi: 10.1016/bs.mie.2015.06.032. Epub 2015 Jul 2.
In this brief review, we summarize various aspects of NMR paramagnetic relaxation enhancement (PRE). We discuss the types of spin labels used in NMR studies, describe the relevant theory used to accurately calculate PREs from coordinates, including how to take into account the fact that paramagnetic labels tend to be highly mobile and sample a wide range of conformational space, and outline methods to refine structures or ensembles of structures directly against PRE data using simulated annealing. Finally, we show how the PRE can be used to detect, characterize, and visualize sparsely populated states of proteins and their complexes that are invisible to all other biophysical techniques.
在本简要综述中，我们总结了核磁共振顺磁弛豫增强（PRE）的各个方面。我们讨论了核磁共振研究中使用的自旋标记类型，描述了用于根据坐标精确计算PRE的相关理论，包括如何考虑顺磁标记往往具有高度流动性并采样广泛构象空间这一事实，并概述了使用模拟退火直接根据PRE数据优化结构或结构集合的方法。最后，我们展示了PRE如何用于检测、表征和可视化蛋白质及其复合物的稀布状态，而这些状态对所有其他生物物理技术都是不可见的。
