Department of Biochemistry, University of Cambridge, UK.
J Biomol NMR. 2011 Dec;51(4):437-47. doi: 10.1007/s10858-011-9569-2. Epub 2011 Sep 28.
Solid-state magic-angle-spinning (MAS) NMR of proteins has undergone many rapid methodological developments in recent years, enabling detailed studies of protein structure, function and dynamics. Software development, however, has not kept pace with these advances and data analysis is mostly performed using tools developed for solution NMR which do not directly address solid-state specific issues. Here we present additions to the CcpNmr Analysis software package which enable easier identification of spinning side bands, straightforward analysis of double quantum spectra, automatic consideration of non-uniform labelling schemes, as well as extension of other existing features to the needs of solid-state MAS data. To underpin this, we have updated and extended the CCPN data model and experiment descriptions to include transfer types and nomenclature appropriate for solid-state NMR experiments, as well as a set of experiment prototypes covering the experiments commonly employed by solid-sate MAS protein NMR spectroscopists. This work not only improves solid-state MAS NMR data analysis but provides a platform for anyone who uses the CCPN data model for programming, data transfer, or data archival involving solid-state MAS NMR data.
近年来，蛋白质的固态魔角旋转（MAS）NMR 经历了许多快速的方法学发展，使我们能够对蛋白质结构、功能和动力学进行详细研究。然而，软件开发并没有跟上这些进展，数据分析主要使用为溶液 NMR 开发的工具进行，这些工具并不能直接解决固态特定的问题。在这里，我们对 CcpNmr Analysis 软件包进行了添加，使更容易识别旋转边带、直接分析双量子谱、自动考虑非均匀标记方案，以及将其他现有功能扩展到固态 MAS 数据的需求。为此，我们更新和扩展了 CCPN 数据模型和实验描述，以包含适用于固态 NMR 实验的转移类型和命名法，以及一组实验原型，涵盖了固态 MAS 蛋白质 NMR 光谱学家常用的实验。这项工作不仅改进了固态 MAS NMR 数据分析，而且为任何使用 CCPN 数据模型进行涉及固态 MAS NMR 数据的编程、数据传输或数据存档的人提供了一个平台。
