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.

在最近的结构预测关键评估 (CASP) 比赛中，AlphaFold2 表现出色。它最糟糕的预测是核磁共振 (NMR) 结构，它有两种替代解释：或者 NMR 结构很差，这意味着 Alpha-Fold 可能比 NMR 更准确，或者晶体结构和溶液结构之间存在真正的差异。在这里，我们使用程序 Accuracy of NMR Structures Using RCI and Rigidity (ANSURR)，它测量溶液结构的准确性，并表明其中一个 NMR 结构确实很差。然后，我们将 Alpha-Fold 预测与 NMR 结构进行比较，并表明 Alpha-Fold 往往比 NMR 集合更准确。然而，在某些情况下，NMR 集合更准确。这些往往是动态结构，Alpha-Fold 信心不足的地方。我们建议 Alpha-Fold 可用作 NMR 结构细化的模型，并且 ANSURR 验证的 Alpha-Fold 结构可能不需要进一步细化。