title: Determination of domain structure of proteins from X-ray solution scattering.
abstract: An ab initio method for building structural models of proteins from x-ray solution scattering data is presented. Simulated annealing is employed to find a chain-compatible spatial distribution of dummy residues which fits the experimental scattering pattern up to a resolution of 0.5 nm. The efficiency of the method is illustrated by the ab initio reconstruction of models of several proteins, with known and unknown crystal structure, from experimental scattering data. The new method substantially improves the resolution and reliability of models derived from scattering data and makes solution scattering a useful technique in large-scale structural characterization of proteins.
authors.affiliation: European Molecular Biology Laboratory, Hamburg Outstation, D-22603 Hamburg, Germany. svergun@embl-hamburg.de
authors.forename: D I
authors.initials: DI
authors.lastname: Svergun
authors.forename: M V
authors.initials: MV
authors.lastname: Petoukhov
authors.forename: M H
authors.initials: MH
authors.lastname: Koch
mesh_terms: D000465:Algorithms; D000818:Animals; D002417:Cattle; D003198:Computer Simulation; D006593:Hexokinase / Q000737:chemistry; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D009113:Muramidase / Q000737:chemistry; D017434:Protein Structure, Tertiary; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D012542:Scattering, Radiation; D012709:Serum Albumin / Q000737:chemistry / Q000378:metabolism; D012984:Software; D012996:Solutions / Q000737:chemistry; D014965:X-Rays
chemical_list: D008024:Ligands; D011506:Proteins; D012709:Serum Albumin; D012996:Solutions; D006593:Hexokinase; D009113:Muramidase