Unsupervised determination of protein crystal structures.

Ufimtsev, Ivan S; Levitt, Michael · Proc Natl Acad Sci U S A · 2019

basic_science · Level V

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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.

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