scipion-em-atsas 3.1

Plugin to use ATSAS programs within the Scipion framework

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:

1. Stable version

scipion installp -p scipion-em-atsas

2. 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

1. 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

2. 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.