{"id":20583,"date":"2026-09-01T10:01:16","date_gmt":"2026-09-01T10:01:16","guid":{"rendered":"https:\/\/www.embl.org\/groups\/small-angle-x-ray-scattering\/?page_id=20583"},"modified":"2026-09-16T07:20:15","modified_gmt":"2026-09-16T07:20:15","slug":"software-methods","status":"publish","type":"page","link":"https:\/\/www.embl.org\/groups\/small-angle-x-ray-scattering\/software-methods\/","title":{"rendered":"Software methods"},"content":{"rendered":"\n<p>The SAXS team at EMBL has been continuously developing advanced methods for the analysis of the SAXS\/SANS data on biological macromolecules in solutions. Together with ATSAS software suite, a number of web-services and software solutions exists.<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">Key software\/web-services:<\/h2>\n\n\n\n<h3 class=\"wp-block-heading\">ATSAS software<\/h3>\n\n\n\n<p><a href=\"https:\/\/www.embl-hamburg.de\/biosaxs\/software.html\">ATSAS<\/a> is a comprehensive program suite for small-angle scattering data analysis of biological macromolecules. Developed over decades at EMBL Hamburg, it supports workflows ranging from experimental data processing and primary analysis to <em>ab initio<\/em> reconstruction, rigid body modeling, flexibility analysis and the comparison and refinement of atomic models against SAXS data.<\/p>\n\n\n\n<p>EMBL Hamburg continues to distribute the ATSAS 3.2 series and to operate <a href=\"https:\/\/www.embl-hamburg.de\/biosaxs\/atsas-online\/\">ATSAS online<\/a>, which provides access to computationally demanding applications such as CORAL, SASREF, EOM, SREFLEX, DAMMIN\/DAMMIF. Since version 4, the development and distribution of <a href=\"https:\/\/biosaxs.com\/software.html\">ATSAS<\/a> have been carried out by BioSAXS GmbH.<\/p>\n\n\n\n<p>The Blanchet team continues to develop SAXS data-analysis methods and provides P12 users with support for data processing, structural analysis and interpretation.<\/p>\n\n\n\n<p>The team also maintains <a href=\"https:\/\/git.embl.org\/blanchet\/pyatsas\">pyATSAS<\/a>, a Python package providing lightweight interfaces to locally installed ATSAS command-line programs and utilities for preparing their input files. It enables ATSAS applications to be incorporated into scripts, automated analysis, and custom Python workflows.<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">SASBDB databank<\/h3>\n\n\n\n<p><a href=\"http:\/\/www.sasbdb.org\">SASBDB<\/a>, the Small Angle Scattering Biological DataBank, is an open, curated repository of freely accessible SAXS and SANS experimental data, associated models and fits. It contains several thousand datasets and structural models. SAXS users and structural biologists are encouraged to deposit their data and models to SASBDB to allow convenient access during manuscript review and post-publishing stages.<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">DARA and GNNOM web-server<\/h3>\n\n\n\n<p><a href=\"http:\/\/dara.embl-hamburg.de\">DARA<\/a>, a DAtabase fo RApid search of structural neighbours using SAXS data operates as a web server at EMBL Hamburg. It compares an uploaded scattering profile with a large database of over 150 thousand pre-computed SAXS curves from PDB structures. The user can submit an experimental SAXS curve (.dat file), a GNOM output file (.out file, recommended), or an atomic model (.pdb file). DARA returns a ranked list of structural neighbours and the associated information.<\/p>\n\n\n\n<p><a href=\"https:\/\/dara.embl-hamburg.de\/mwdmax.php\">GNNOM<\/a> is a neural-network-based web server for estimating D<sub>max<\/sub> and M<sub>w<\/sub> from the SAXS curve. The user uploads a SAXS data file and selects the macromolecule type (globular protein, IDP, RNA\/DNA). The program returns the predicted values together with a 95% confidence interval.<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">ATSASfold web-server<\/h3>\n\n\n\n<p><a href=\"https:\/\/www.embl-hamburg.de\/biosaxs\/atsasfold\/\">ATSASfold<\/a> is a new web server designed to streamline the analysis of solution SAXS data from monomeric proteins. Users can upload a SAXS curve for primary data analysis (R<sub>g<\/sub>, D<sub>max<\/sub>, PDDF, etc computations), and an AA sequence and\/or AlphaFold zip-file to start fitting SAXS data. ATSASfold evaluates the agreement between the AlphaFold models and the experimental SAXS data, taking into account AlphaFold confidence metrics such as pLDDT and PAE. A machine-learning classifier trained on SASBDB then recommends and appropriate analysis or refinement strategy. Through its connection to ATSAS online, ATSASfold can launch the relevant ATSAS programs and display their results without requiring users to prepare and manage the underlying project files manually.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>The SAXS team at EMBL has been continuously developing advanced methods for the analysis of the SAXS\/SANS data on biological macromolecules in solutions. Together with ATSAS software suite, a number of web-services and software solutions exists. Key software\/web-services: ATSAS software ATSAS is a&hellip;<\/p>\n","protected":false},"author":25,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_acf_changed":false,"footnotes":""},"embl_taxonomy":[],"class_list":["post-20583","page","type-page","status-publish","hentry"],"acf":[],"embl_taxonomy_terms":[],"_links":{"self":[{"href":"https:\/\/www.embl.org\/groups\/small-angle-x-ray-scattering\/wp-json\/wp\/v2\/pages\/20583","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.embl.org\/groups\/small-angle-x-ray-scattering\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.embl.org\/groups\/small-angle-x-ray-scattering\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.embl.org\/groups\/small-angle-x-ray-scattering\/wp-json\/wp\/v2\/users\/25"}],"replies":[{"embeddable":true,"href":"https:\/\/www.embl.org\/groups\/small-angle-x-ray-scattering\/wp-json\/wp\/v2\/comments?post=20583"}],"version-history":[{"count":8,"href":"https:\/\/www.embl.org\/groups\/small-angle-x-ray-scattering\/wp-json\/wp\/v2\/pages\/20583\/revisions"}],"predecessor-version":[{"id":20817,"href":"https:\/\/www.embl.org\/groups\/small-angle-x-ray-scattering\/wp-json\/wp\/v2\/pages\/20583\/revisions\/20817"}],"wp:attachment":[{"href":"https:\/\/www.embl.org\/groups\/small-angle-x-ray-scattering\/wp-json\/wp\/v2\/media?parent=20583"}],"wp:term":[{"taxonomy":"embl_taxonomy","embeddable":true,"href":"https:\/\/www.embl.org\/groups\/small-angle-x-ray-scattering\/wp-json\/wp\/v2\/embl_taxonomy?post=20583"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}