Journal of Applied Crystallography

Volume 34, Part 4 (August 2001)

computer programs

J. Appl. Cryst. (2001). 34, 527-532 [ doi:10.1107/S0021889801006100 ]

MASSHA - a graphics system for rigid-body modelling of macromolecular complexes against solution scattering data

P. V. Konarev, M. V. Petoukhov and D. I. Svergun

Abstract: A program, MASSHA, for three-dimensional rendering and rigid-body refinement is presented. The program allows display and manipulation of high-resolution atomic structures and low-resolution models represented as smooth envelopes or ensembles of beads. MASSHA is coupled with a computational module to align structural models of different nature and resolution automatically. The main feature is the possibility for rigid-body refinement of the quaternary structure of macromolecular complexes. If high- or low-resolution models of individual subunits are available, the complex can be constructed on the computer display and refined to fit the experimental solution scattering data. MASSHA provides both interactive and automated refinement modes to position subunits in a heterodimeric complex (general case) and in a homodimeric complex with a twofold symmetry axis. Examples of application of the program (running on IBM PC compatible machines under Windows 9x/NT/2000) are given.

Keywords: quaternary structure; computer modelling; three-dimensional graphics; rigid-body refinement.