AQUA and PROCHECK-NMR: Programs for checking the quality of protein structures solved by NMR
AQUA and PROCHECK-NMR: Programs for checking the quality of protein structures solved by NMR
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DOI：
10.1007/bf00228148
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发表时间：
1996-12-01
影响因子：
2.7
通讯作者：
Thornton, JM
中科院分区：
文献类型：
--
作者：
Laskowski, RA;Rullmann, JAC;Thornton, JM
AQUA和PROWIK-NMR程序提供了一种验证溶液NMR解决的蛋白质结构系综的几何和约束违反的方法。产出包括对违反限制行为的详细分类、一些图表格式的情节和简要统计。这些不同的分析表明模型结构与实验数据的一致程度，以及它们的几何性质的质量。它们旨在用于支持正在进行的NMR结构测定和最终结果的验证。
The AQUA and PROCHECK-NMR programs provide a means of validating the geometry and restraint violations of an ensemble of protein structures solved by solution NMR. The outputs include a detailed breakdown of the restraint violations, a number of plots in PostScript format and summary statistics. These various analyses indicate both the degree of agreement of the model structures with the experimental data, and the quality of their geometrical properties. They are intended to be of use both to support ongoing NMR structure determination and in the validation of the final results.