Likelihoodbased modification of experimental crystal structure electron density maps
Abstract
A maximumlikelihood 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.
 Inventors:

 Sante Fe, NM
 Issue Date:
 Research Org.:
 Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
 Sponsoring Org.:
 USDOE
 OSTI Identifier:
 935669
 Patent Number(s):
 6931329
 Application Number:
 09/512,962
 Assignee:
 The Regents of the University of California (Los Alamos, NM)
 Patent Classifications (CPCs):

G  PHYSICS G16  INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS G16B  BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEINRELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
 DOE Contract Number:
 W7405ENG36
 Resource Type:
 Patent
 Country of Publication:
 United States
 Language:
 English
 Subject:
 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
Citation Formats
Terwilliger, Thomas C. Likelihoodbased modification of experimental crystal structure electron density maps. United States: N. p., 2005.
Web.
Terwilliger, Thomas C. Likelihoodbased modification of experimental crystal structure electron density maps. United States.
Terwilliger, Thomas C. Sat .
"Likelihoodbased modification of experimental crystal structure electron density maps". United States. https://www.osti.gov/servlets/purl/935669.
@article{osti_935669,
title = {Likelihoodbased modification of experimental crystal structure electron density maps},
author = {Terwilliger, Thomas C},
abstractNote = {A maximumlikelihood 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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2005},
month = {4}
}
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