用于通过核磁共振确定大分子结构的结构精修新方法。
New methods of structure refinement for macromolecular structure determination by NMR.
作者信息
Clore G M, Gronenborn A M
机构信息
Laboratory of Chemical Physics, Building 5, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD 20892-0520, USA.
出版信息
Proc Natl Acad Sci U S A. 1998 May 26;95(11):5891-8. doi: 10.1073/pnas.95.11.5891.
Abstract
Recent advances in multidimensional NMR methodology have permitted solution structures of proteins in excess of 250 residues to be solved. In this paper, we discuss several methods of structure refinement that promise to increase the accuracy of macromolecular structures determined by NMR. These methods include the use of a conformational database potential and direct refinement against three-bond coupling constants, secondary 13C shifts, 1H shifts, T1/T2 ratios, and residual dipolar couplings. The latter two measurements provide long range restraints that are not accessible by other solution NMR parameters.
摘要
多维核磁共振方法学的最新进展使得超过250个残基的蛋白质溶液结构得以解析。在本文中，我们讨论了几种结构优化方法，这些方法有望提高通过核磁共振确定的大分子结构的准确性。这些方法包括使用构象数据库势以及直接根据三键耦合常数、二级13C化学位移、1H化学位移、T1/T2比值和残余偶极耦合进行优化。后两种测量提供了其他溶液核磁共振参数无法获得的远程限制。
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