title: Spherically averaged phased translation function and its application to the search for molecules and fragments in electron-density maps.
abstract: The molecular-replacement method has been extended to locate molecules and their fragments in an electron-density map. The approach is based on a new spherically averaged phased translation function. The position of the centre of mass of a search model is found prior to determination of its orientation. The orientation is subsequently found by a phased rotation function. The technique also allows superposition of distantly related macromolecules. The method has been implemented in a computer program MOLREP and successfully tested using experimental data sets.
authors.affiliation: Department of Chemistry, University of York, Heslington, York YO1 5DD, England. alexei@ysbl.york.ac.uk
authors.forename: A A
authors.initials: AA
authors.lastname: Vagin
authors.forename: M N
authors.initials: MN
authors.lastname: Isupov
mesh_terms: D002688:Chitinases / Q000737:chemistry; D018360:Crystallography, X-Ray; D004950:Esterases / Q000737:chemistry; D008958:Models, Molecular; D009113:Muramidase / Q000737:chemistry; D010940:Plant Proteins; D011506:Proteins / Q000737:chemistry*; D011683:Purine-Nucleoside Phosphorylase / Q000737:chemistry; D011751:Pyroglutamyl-Peptidase I / Q000737:chemistry; D012360:RNA, Transfer, Phe / Q000737:chemistry; D012362:RNA, Transfer, Ser / Q000737:chemistry; D012984:Software
chemical_list: D010940:Plant Proteins; D011506:Proteins; D012360:RNA, Transfer, Phe; D012362:RNA, Transfer, Ser; D011683:Purine-Nucleoside Phosphorylase; D004950:Esterases; D002688:Chitinases; C063764:hevamine; D009113:Muramidase; D011751:Pyroglutamyl-Peptidase I