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

09 June 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

MD, molecular dynamics simulation
Cryo-EM
water analysis
residence time distribution

Supplementary materials

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tofoleanu et al supporting
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Tofoleanu et al Figures v19
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tofoleanu supplementary Table 2
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