title: SASpy: a PyMOL plugin for manipulation and refinement of hybrid models against small angle X-ray scattering data.
abstract: Complex formation and conformational transitions of biological macromolecules in solution can be effectively studied using the information about overall shape and size provided by small angle X-ray scattering (SAXS). Hybrid modeling is often applied to integrate high-resolution models into SAXS data analysis. To facilitate this task, we present SASpy, a PyMOL plugin that provides an easy-to-use graphical interface for SAXS-based hybrid modeling. Through a few mouse clicks in SASpy, low-resolution models can be superimposed to high-resolution structures, theoretical scattering profiles and fits can be calculated and displayed on-the-fly. Mouse-based manual rearrangements of complexes are conveniently applied to rapidly check and interactively refine tentative models. Interfaces to automated rigid-body and flexible refinement of macromolecular models against the experimental SAXS data are provided.
  
  
  
  SASpy is available as open source at: github.com/emblsaxs/saspy/. Working installations of both PyMOL (www.pymol.org) and ATSAS (www.embl-hamburg.de/biosaxs/download.html) are required.
  
  
  
  apanjkovich@embl-hamburg.de or svergun@embl-hamburg.de.
authors.affiliation: European Molecular Biology Laboratory, Hamburg Outstation, EMBL C/O DESY, Hamburg 22607, Germany.
authors.forename: Alejandro
authors.initials: A
authors.lastname: Panjkovich
authors.affiliation: European Molecular Biology Laboratory, Hamburg Outstation, EMBL C/O DESY, Hamburg 22607, Germany.
authors.forename: Dmitri I
authors.initials: DI
authors.lastname: Svergun
mesh_terms: D046911:Macromolecular Substances / Q000737:chemistry*; D008958:Models, Molecular; D053838:Scattering, Small Angle; D014961:X-Ray Diffraction; D014965:X-Rays
chemical_list: D046911:Macromolecular Substances