Restoring low resolution structure of biological macromolecules from solution scattering using simulated annealing.
A method is proposed to restore ab initio low resolution shape and internal structure of chaotically oriented particles (e.g., biological macromolecules in solution) from isotropic scattering. A multiphase model of a particle built from densely packed dummy atoms is characterized by a configuration vector assigning the atom to a specific phase or to the solvent. Simulated annealing is employed to find a configuration that fits the data while minimizing the interfacial area. Application of the method is illustrated by the restoration of a ribosome-like model structure and more realistically by the determination of the shape of several proteins from experimental x-ray scattering data.
Svergun
D I
DI
European Molecular Biology Laboratory, Hamburg, Germany and Institute of Crystallography, Russian Academy of Sciences, Moscow, Russia. svergun@embl-hamburg.de
D055592:Biophysical Phenomena; D001703:Biophysics; D003198:Computer Simulation; D046911:Macromolecular Substances; D008958:Models, Molecular; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry; D012542:Scattering, Radiation; D012996:Solutions; D014965:X-Rays
D046911:Macromolecular Substances; D011506:Proteins; D012996:Solutions