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Likelihood-based modification of experimental crystal structure electron density maps

United States Patent

August 16, 2005
View the Complete Patent at the US Patent & Trademark Office
Los Alamos National Laboratory - Visit the Technology Transfer Division Website
A maximum-likelihood method for improves an electron density map of an experimental crystal structure. A likelihood of a set of structure factors {F.sub.h } is formed for the experimental crystal structure as (1) the likelihood of having obtained an observed set of structure factors {F.sub.h.sup.OBS } if structure factor set {F.sub.h } was correct, and (2) the likelihood that an electron density map resulting from {F.sub.h } is consistent with selected prior knowledge about the experimental crystal structure. The set of structure factors {F.sub.h } is then adjusted to maximize the likelihood of {F.sub.h } for the experimental crystal structure. An improved electron density map is constructed with the maximized structure factors.
Terwilliger; Thomas C. (Sante Fe, NM)
The Regents of the University of California (Los Alamos, NM)
09/ 512,962
February 25, 2000
STATEMENT REGARDING FEDERAL RIGHTS This invention was made with government support under Contract No. W-7405-ENG-36 awarded by the U.S. Department of Energy. The government has certain rights in the invention.