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Title: Ellstat: Shape modelling for solution small-angle scattering of proteins and protein complexes with automated statistical characterization

Abstract

A method is presented for constructing one- and two-ellipsoid, core-shell-ellipsoid, cylinder and ellipsoid-plus-cylinder models from small-angle X-ray and neutron scattering data that calculates statistics on the resulting structural parameters. The method, implemented in the software ELLSTAT, is capable of simultaneously fitting against several data sets and calculates averages, standard deviations and coefficients of linear correlation between the structural parameters of the resulting models. In this way, an improved understanding of the extent of the variability in and the interdependency between the model parameters that fit the input scattering data is developed, thereby providing a measure of the uniqueness of the models.

Authors:
 [1]
  1. ORNL
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1003566
DOE Contract Number:
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Crystallography; Journal Volume: 39; Journal Issue: 5
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; COMPUTER CODES; COMPUTERIZED SIMULATION; NEUTRON DIFFRACTION; PROTEINS; PROTEIN STRUCTURE; SMALL ANGLE SCATTERING; SHAPE; STATISTICS; STRUCTURAL MODELS; small-angle scattering; protein structure; protein complex; modelling; contrast variation

Citation Formats

Heller, William T. Ellstat: Shape modelling for solution small-angle scattering of proteins and protein complexes with automated statistical characterization. United States: N. p., 2006. Web. doi:10.1107/S0021889806029591.
Heller, William T. Ellstat: Shape modelling for solution small-angle scattering of proteins and protein complexes with automated statistical characterization. United States. doi:10.1107/S0021889806029591.
Heller, William T. Sun . "Ellstat: Shape modelling for solution small-angle scattering of proteins and protein complexes with automated statistical characterization". United States. doi:10.1107/S0021889806029591.
@article{osti_1003566,
title = {Ellstat: Shape modelling for solution small-angle scattering of proteins and protein complexes with automated statistical characterization},
author = {Heller, William T},
abstractNote = {A method is presented for constructing one- and two-ellipsoid, core-shell-ellipsoid, cylinder and ellipsoid-plus-cylinder models from small-angle X-ray and neutron scattering data that calculates statistics on the resulting structural parameters. The method, implemented in the software ELLSTAT, is capable of simultaneously fitting against several data sets and calculates averages, standard deviations and coefficients of linear correlation between the structural parameters of the resulting models. In this way, an improved understanding of the extent of the variability in and the interdependency between the model parameters that fit the input scattering data is developed, thereby providing a measure of the uniqueness of the models.},
doi = {10.1107/S0021889806029591},
journal = {Journal of Applied Crystallography},
number = 5,
volume = 39,
place = {United States},
year = {Sun Jan 01 00:00:00 EST 2006},
month = {Sun Jan 01 00:00:00 EST 2006}
}