Likelihood-based modification of experimental crystal structure electron density maps
Abstract
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.
- Inventors:
-
- Sante Fe, NM
- Issue Date:
- Research Org.:
- Los Alamos National Laboratory (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 PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
- DOE Contract Number:
- W-7405-ENG-36
- Resource Type:
- Patent
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
Citation Formats
Terwilliger, Thomas C. Likelihood-based modification of experimental crystal structure electron density maps. United States: N. p., 2005.
Web.
Terwilliger, Thomas C. Likelihood-based modification of experimental crystal structure electron density maps. United States.
Terwilliger, Thomas C. Sat .
"Likelihood-based modification of experimental crystal structure electron density maps". United States. https://www.osti.gov/servlets/purl/935669.
@article{osti_935669,
title = {Likelihood-based modification of experimental crystal structure electron density maps},
author = {Terwilliger, Thomas C},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2005},
month = {4}
}
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Works referenced in this record:
X-ray Sources and Detectors
book, January 1994
- Drenth, Jan
- Principles of Protein X-ray Crystallography
Improvement of macromolecular electron-density maps by the simultaneous application of real and reciprocal space constraints
journal, January 1993
- Cowtan, K. D.; Main, P.
- Acta Crystallographica Section D Biological Crystallography, Vol. 49, Issue 1
A Bayesian statistical theory of the phase problem. I. A multichannel maximum-entropy formalism for constructing generalized joint probability distributions of structure factors
journal, July 1988
- Bricogne, G.
- Acta Crystallographica Section A Foundations of Crystallography, Vol. 44, Issue 4
Automated MAD and MIR structure solution
journal, April 1999
- Terwilliger, Thomas C.; Berendzen, Joel
- Acta Crystallographica Section D Biological Crystallography, Vol. 55, Issue 4
Electron-denisty histograms and the phase problem
journal, January 1993
- Lunin, V. Yu.
- Acta Crystallographica Section D Biological Crystallography, Vol. 49, Issue 1
Resolution of phase ambiguity in macromolecular crystallography
book, January 1985
- Wang, Bi-Cheng
- Methods in Enzymology
Maximum entropy and the foundations of direct methods
journal, July 1984
- Bricogne, G.
- Acta Crystallographica Section A Foundations of Crystallography, Vol. 40, Issue 4