Magnetic Resonance Center and Department of Chemistry, University of Florence, 50019 Sesto Fiorentino, Italy.
Curr Opin Struct Biol. 2013 Oct;23(5):715-24. doi: 10.1016/j.sbi.2013.08.005. Epub 2013 Sep 21.
Biomolecular NMR structures are now routinely used in biology, chemistry, and bioinformatics. Methods and metrics for assessing the accuracy and precision of protein NMR structures are beginning to be standardized across the biological NMR community. These include both knowledge-based assessment metrics, parameterized from the database of protein structures, and model versus data assessment metrics. On line servers are available that provide comprehensive protein structure quality assessment reports, and efforts are in progress by the world-wide Protein Data Bank (wwPDB) to develop a biomolecular NMR structure quality assessment pipeline as part of the structure deposition process. These quality assessment metrics and standards will aid NMR spectroscopists in determining more accurate structures, and increase the value and utility of these structures for the broad scientific community.
生物分子 NMR 结构现在已广泛应用于生物学、化学和生物信息学领域。用于评估蛋白质 NMR 结构准确性和精确性的方法和指标开始在整个生物 NMR 社区中标准化。这些方法包括基于知识的评估指标，这些指标是从蛋白质结构数据库中参数化而来的，以及模型与数据评估指标。现在可提供在线服务器，提供全面的蛋白质结构质量评估报告，并且世界范围内蛋白质数据库 (wwPDB) 正在努力开发生物分子 NMR 结构质量评估管道，作为结构提交过程的一部分。这些质量评估指标和标准将帮助 NMR 光谱学家确定更准确的结构，并提高这些结构对广大科学界的价值和实用性。
