Critical assessment of structure prediction (CASP) conducts community experiments to determine the state of the art in computing protein structure from amino acid sequence. The process relies on the experimental community providing information about not yet public or about to be solved structures, for use as targets. For some targets, the experimental structure is not solved in time for use in CASP. Calculated structure accuracy improved dramatically in this round, implying that models should now be much more useful for resolving many sorts of experimental difficulties. To test this, selected models for seven unsolved targets were provided to the experimental groups. These models were from the AlphaFold2 group, who overall submitted the most accurate predictions in CASP14. Four targets were solved with the aid of the models, and, additionally, the structure of an already solved target was improved. An a posteriori analysis showed that, in some cases, models from other groups would also be effective. This paper provides accounts of the successful application of models to structure determination, including molecular replacement for X-ray crystallography, backbone tracing and sequence positioning in a cryo-electron microscopy structure, and correction of local features. The results suggest that, in future, there will be greatly increased synergy between computational and experimental approaches to structure determination.

中文翻译：

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用于 X 射线和低温电子显微镜结构测定的计算模型

结构预测的批判性评估 (CASP) 进行社区实验，以确定从氨基酸序列计算蛋白质结构的最新技术水平。该过程依赖于实验社区提供有关尚未公开或即将解决的结构的信息，以用作目标。对于某些目标，实验结构没有及时解决以用于CASP。计算的结构精度在这一轮中得到了显着提高，这意味着模型现在对于解决多种实验难题应该更有用。为了对此进行测试，向实验组提供了七个未解决目标的选定模型。这些模型来自 AlphaFold2 组，他们总体上在 CASP14 中提交了最准确的预测。借助模型解决了四个目标，此外，已解决目标的结构得到改进。后验分析表明，在某些情况下，来自其他组的模型也会有效。本文介绍了模型在结构测定中的成功应用，包括 X 射线晶体学的分子替代、低温电子显微镜结构中的骨架追踪和序列定位，以及局部特征的校正。结果表明，在未来，结构确定的计算方法和实验方法之间的协同作用将大大增加。包括 X 射线晶体学的分子置换、低温电子显微镜结构中的骨架追踪和序列定位，以及局部特征的校正。结果表明，在未来，结构确定的计算方法和实验方法之间的协同作用将大大增加。包括 X 射线晶体学的分子置换、低温电子显微镜结构中的骨架追踪和序列定位，以及局部特征的校正。结果表明，在未来，结构确定的计算方法和实验方法之间的协同作用将大大增加。