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Title: 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:
 [1]
  1. 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 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:

Improvement of macromolecular electron-density maps by the simultaneous application of real and reciprocal space constraints
journal, January 1993


Automated MAD and MIR structure solution
journal, April 1999


Electron-denisty histograms and the phase problem
journal, January 1993


Entropy maximization constrained by solvent flatness: a new method for macromolecular phase extension and map improvement
journal, January 1993


Maximum entropy and the foundations of direct methods
journal, July 1984