title: Model morphing and sequence assignment after molecular replacement.
abstract: A procedure termed `morphing' for improving a model after it has been placed in the crystallographic cell by molecular replacement has recently been developed. Morphing consists of applying a smooth deformation to a model to make it match an electron-density map more closely. Morphing does not change the identities of the residues in the chain, only their coordinates. Consequently, if the true structure differs from the working model by containing different residues, these differences cannot be corrected by morphing. Here, a procedure that helps to address this limitation is described. The goal of the procedure is to obtain a relatively complete model that has accurate main-chain atomic positions and residues that are correctly assigned to the sequence. Residues in a morphed model that do not match the electron-density map are removed. Each segment of the resulting trimmed morphed model is then assigned to the sequence of the molecule using information about the connectivity of the chains from the working model and from connections that can be identified from the electron-density map. The procedure was tested by application to a recently determined structure at a resolution of 3.2 Å and was found to increase the number of correctly identified residues in this structure from the 88 obtained using phenix.resolve sequence assignment alone (Terwilliger, 2003) to 247 of a possible 359. Additionally, the procedure was tested by application to a series of templates with sequence identities to a target structure ranging between 7 and 36%. The mean fraction of correctly identified residues in these cases was increased from 33% using phenix.resolve sequence assignment to 47% using the current procedure. The procedure is simple to apply and is available in the Phenix software package.
authors.affiliation: Bioscience Division, Los Alamos National Laboratory, Mail Stop M888, Los Alamos, NM 87545, USA.
authors.forename: Thomas C
authors.initials: TC
authors.lastname: Terwilliger
authors.forename: Randy J
authors.initials: RJ
authors.lastname: Read
authors.forename: Paul D
authors.initials: PD
authors.lastname: Adams
authors.forename: Axel T
authors.initials: AT
authors.lastname: Brunger
authors.forename: Pavel V
authors.initials: PV
authors.lastname: Afonine
authors.forename: Li-Wei
authors.initials: LW
authors.lastname: Hung
mesh_terms: D000581:Amidohydrolases / Q000737:chemistry*; D000595:Amino Acid Sequence; D019943:Amino Acid Substitution / Q000235:genetics; D003198:Computer Simulation; D048230:Corynebacterium glutamicum / Q000201:enzymology / Q000235:genetics; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D009345:Neisseria meningitidis / Q000201:enzymology / Q000235:genetics; D012984:Software; D013698:Templates, Genetic
chemical_list: D000581:Amidohydrolases; C054685:N-succinyl-l,l-diaminopimelic acid desuccinylase
keywords: loop-building; model building; model–map correlation; morphing; sequence assignment