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Unsupervised determination of protein crystal structures.

ABSTRACT: We present a method for automatic solution of protein crystal structures. The method proceeds with a single initial model obtained, for instance, by molecular replacement (MR). If a good-quality search model is not available, as often is the case with MR of distant homologs, our method first can automatically screen a large pool of poorly placed models and single out promising candidates for further processing if there are any. We demonstrate its utility by solving a set of synthetic cases in the 2.9- to 3.45-Å resolution.

SUBMITTER: Ufimtsev IS

PROVIDER: S-EPMC6561213 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature

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Unsupervised determination of protein crystal structures.

Ufimtsev Ivan S IS Levitt Michael M

Proceedings of the National Academy of Sciences of the United States of America 20190514 22

We present a method for automatic solution of protein crystal structures. The method proceeds with a single initial model obtained, for instance, by molecular replacement (MR). If a good-quality search model is not available, as often is the case with MR of distant homologs, our method first can automatically screen a large pool of poorly placed models and single out promising candidates for further processing if there are any. We demonstrate its utility by solving a set of synthetic cases in th ...[more]

PMID: 31088963

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