Analysis of the structural quality of the CASD-NMR 2013 entries.
Analysis of the structural quality of the CASD-NMR 2013 entries.
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DOI：
10.1007/s10858-015-9949-0
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发表时间：
2015-08
影响因子：
2.7
通讯作者：
Vuister GW
中科院分区：
文献类型：
--
作者：
Ragan TJ;Fogh RH;Tejero R;Vranken W;Montelione GT;Rosato A;Vuister GW
我们对CASD-NMR-2013中10个靶点的自动和手动生成的结构进行了全面的结构验证。我们确定，自动化结构确定协议能够可靠地产生与熟练研究人员生成的结构相当的准确性和质量，至少对于小的，单域蛋白，如测试的十个靶标。当NOESY峰值列表用作主要输入数据或增加化学位移数据而无需手动过滤这些列表时，似乎可以获得最可靠的结果。对不同项目从相同数据中产生的远程NOE限制的详细分析显示，重叠程度低得令人惊讶。此外，我们发现NOE约束重叠的程度与结构的精度之间没有显著的相关性。考虑到NOE数据在生产高质量结构中的重要性，这一结果令人惊讶。我们认为这可以用固定共价网络中包含的原子之间的noe存在的信息冗余来解释。本文的在线版本（doi:10.1007/s10858-015-9949-0）包含补充材料，仅供授权用户使用。
We performed a comprehensive structure validation of both automated and manually generated structures of the 10 targets of the CASD-NMR-2013 effort. We established that automated structure determination protocols are capable of reliably producing structures of comparable accuracy and quality to those generated by a skilled researcher, at least for small, single domain proteins such as the ten targets tested. The most robust results appear to be obtained when NOESY peak lists are used either as the primary input data or to augment chemical shift data without the need to manually filter such lists. A detailed analysis of the long-range NOE restraints generated by the different programs from the same data showed a surprisingly low degree of overlap. Additionally, we found that there was no significant correlation between the extent of the NOE restraint overlap and the accuracy of the structure. This result was surprising given the importance of NOE data in producing good quality structures. We suggest that this could be explained by the information redundancy present in NOEs between atoms contained within a fixed covalent network. The online version of this article (doi:10.1007/s10858-015-9949-0) contains supplementary material, which is available to authorized users.