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. Author manuscript; available in PMC: 2020 Mar 20.
Published in final edited form as: J Am Chem Soc. 2019 Mar 11;141(11):4711–4720. doi: 10.1021/jacs.8b13613

Figure 2.

Figure 2.

Comparison of restrained NaCl model MD water electron density to crystallographic water positions and the X-ray 2Fo-Fc map. (A) View centered on buried water 303, which is isolated from other waters. (B) The same as (A), rotated roughly 90 degrees about the y-axis (vertical). (C) View centered on water 305, part of a connected water network. (D) The same as (C), rotated roughly 90 degrees about the y-axis. The MD water density is rendered using a yellow wireframe at a level of 3-sigma. The 2Fo-Fc map is sigma-normalized and is shifted to have a mean of zero. It is rendered using a blue wireframe at a level of 1-sigma. The crystal water positions are indicated by magenta crosses. The panels were created using Coot39.