Two practical Java software tools for small-angle X-ray scattering analysis of biomolecules

Hofmann, Andreas and Whitten, Andrew E. (2014) Two practical Java software tools for small-angle X-ray scattering analysis of biomolecules. Journal of Applied Crystallography, 47 2: 810-815. doi:10.1107/S1600576714004737

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Author Hofmann, Andreas
Whitten, Andrew E.
Title Two practical Java software tools for small-angle X-ray scattering analysis of biomolecules
Journal name Journal of Applied Crystallography   Check publisher's open access policy
ISSN 1600-5767
0021-8898
Publication date 2014-04-01
Year available 2014
Sub-type Article (original research)
DOI 10.1107/S1600576714004737
Open Access Status File (Publisher version)
Volume 47
Issue 2
Start page 810
End page 815
Total pages 6
Place of publication Malden, MA, United States
Publisher Wiley-Blackwell Publishing
Language eng
Formatted abstract
Small-angle X-ray scattering has established itself as a common technique in structural biology research. Here, two novel Java applications to aid modelling of three-dimensional macromolecular structures based on small-angle scattering data are described. MolScat is an application that computes small-angle scattering intensities from user-provided three-dimensional models. The program can fit the theoretical scattering intensities to experimental X-ray scattering data. SAFIR is a program for interactive rigid-body modelling into low-resolution shapes restored from small-angle scattering data. The program has been designed with an emphasis on ease of use and intuitive handling. An embedded version of MolScat is used to enable quick evaluation of the fit between the model and experimental scattering data. SAFIR also provides options to refine macromolecular complexes with optional user-specified restraints against scattering data by means of a Monte Carlo approach.
Keyword Molecular modelling
Rigid-body fitting
Small-angle X-ray scattering
Software
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2015 Collection
Institute for Molecular Bioscience - Publications
 
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