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Correlation Between Water Molecules Identified in Atomic Models of Beta-Galactosidase Determined by Cryo-EM and X-Ray Crystallography

preprint
submitted on 08.06.2020 and posted on 09.06.2020 by Florentina Tofoleanu, Lesley Earl, Frank Pickard, Bernard Brooks

We start from the water placement in cryo-EM maps and in X-ray crystal structures of beta-galactosidase. We apply MD simulations to analyze the behavior of the placed water, and how they are bound to the protein residues. We analyze the solvent exposure of binding sites for water, and the water residence time at these locations. Through a statistical analysis, we conclude that water placed by cryo-EM has a similar behavior to conserved water across multiple crystal structures.

History

Email Address of Submitting Author

florentina.tofoleanu@gmail.com

Institution

NATIONAL INSTITUTES OF HEALTH

Country

United States

ORCID For Submitting Author

0000-0002-2236-0512

Declaration of Conflict of Interest

No conflict

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