Published in

National Academy of Sciences, Proceedings of the National Academy of Sciences, 22(116), p. 10813-10818, 2019

DOI: 10.1073/pnas.1821512116

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Unsupervised determination of protein crystal structures

Journal article published in 2019 by Ivan S. Ufimtsev ORCID, Michael Levitt ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Significance Solving crystal structures of large biological macromolecules in the absence of experimental phase information, especially at low resolution, is a tedious problem prone to mistakes and overfitting. Due to errors stemming from poorly interpretable parts of the electron density map, human experience and intuition are imperative for building a correct atomistic model. For this reason, tools for automatic structure determination used nowadays require constant human supervision. Here we present a method that can overcome the difficulties; it greatly reduces or even eliminates human involvement in the solution process by working with ensembles of possible solutions. This approach can find solution of a higher quality than can humans and can solve difficult cases not amenable to other methods.