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

Autor:	Frank C. Pickard, Florentina Tofoleanu, Lesley Earl, Bernard R. Brooks
Rok vydání:	2020
Předmět:	Crystallography chemistry.chemical_compound Chemistry Cryo-electron microscopy Atomic theory X-ray crystallography Molecule Crystal structure Solvent exposure Residence time (fluid dynamics) Residence time distribution
DOI:	10.26434/chemrxiv.12449297.v1
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::0e6c80699435aa1103f47e1102c0c4da https://doi.org/10.26434/chemrxiv.12449297.v1 Zobrazit plný text záznamu