核磁共振波谱
化学
结晶学
核磁共振
物理
立体化学
作者
Nicholas Fowler,Michael P. Williamson
出处
期刊:Structure
[Elsevier BV]
日期:2022-05-09
卷期号:30 (7): 925-933.e2
被引量:79
标识
DOI:10.1016/j.str.2022.04.005
摘要
In the recent Critical Assessment of Structure Prediction (CASP) competition, AlphaFold2 performed outstandingly. Its worst predictions were for nuclear magnetic resonance (NMR) structures, which has two alternative explanations: either the NMR structures were poor, implying that Alpha-Fold may be more accurate than NMR, or there is a genuine difference between crystal and solution structures. Here, we use the program Accuracy of NMR Structures Using RCI and Rigidity (ANSURR), which measures the accuracy of solution structures, and show that one of the NMR structures was indeed poor. We then compare Alpha-Fold predictions to NMR structures and show that Alpha-Fold tends to be more accurate than NMR ensembles. There are, however, some cases where the NMR ensembles are more accurate. These tend to be dynamic structures, where Alpha-Fold had low confidence. We suggest that Alpha-Fold could be used as the model for NMR-structure refinements and that Alpha-Fold structures validated by ANSURR may require no further refinement.
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