Plugin to use ATSAS programs within the Scipion framework
Project description
This plugin provides a wrapper for ATSAS - a program suite for small-angle scattering data analysis from biological macromolecules.
Installation
You will need to use 3.0+ version of Scipion to be able to run these protocols. To install the plugin, you have two options:
Stable version
scipion installp -p scipion-em-atsas
Developer’s version
download repository
git clone -b devel https://github.com/scipion-em/scipion-em-atsas.git
install
scipion installp -p /path/to/scipion-em-atsas --devel
Important: ATSAS binaries is free for academic users, but you will have to register, download and install them yourself from https://www.embl-hamburg.de/biosaxs/download.html
Configuration variables
ATSAS_HOME: Installation path to ATSAS. Default is software/em/atsas-3.2.0
Supported versions
3.0.1, 3.2.0
Protocols
convert PDB to SAXS curve
References
Manalastas-Cantos, K., Konarev, P.V., Hajizadeh, N.R., Kikhney, A.G., Petoukhov, M.V., Molodenskiy, D.S., Panjkovich, A., Mertens, H.D.T., Gruzinov, A., Borges, C., Jeffries, C.M., Svergun, D.I., Franke, D. (2021). ATSAS 3.0: expanded functionality and new tools for small-angle scattering data analysis J. Appl. Cryst. 54, 343-355
Svergun, D., Barberato, C., and Koch, M. H. J. (1995). CRYSOL - a Program to Evaluate X-ray Solution Scattering of Biological Macromolecules from Atomic Coordinates. Journal of Applied Crystallography, 28(6): 768–773.
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