[phenixbb] Ensemble refinement, starting water structure and alternative conformations

[Joseph Noel]

Is it important (or at least useful) to remove any waters before initiating ensemble refinement wherein the waters are located in what is obvious electron density for alternative conformations of side chains? Would the presence of such waters possibly result in ensemble refinement NOT modeling the alternative conformations?
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Joseph P. Noel, Ph.D.
Arthur and Julie Woodrow Chair
Investigator, Howard Hughes Medical Institute
Professor, The Jack H. Skirball Center for Chemical Biology and Proteomics
The Salk Institute for Biological Studies
10010 North Torrey Pines Road
La Jolla, CA  92037 USA

Phone: (858) 453-4100 extension 1442
Cell: (858) 349-4700
Fax: (858) 597-0855
E-mail: noel at salk.edu

Publications & Citations: http://scholar.google.com/citations?user=xiL1lscAAAAJ

Homepage Salk: http://www.salk.edu/faculty/noel.html
Homepage HHMI: http://hhmi.org/research/investigators/noel.html
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