Improved crystallographic models through iterated local density-guided model deformation and reciprocal-space refinement.

ABSTRACT: An approach is presented for addressing the challenge of model rebuilding after molecular replacement in cases where the placed template is very different from the structure to be determined. The approach takes advantage of the observation that a template and target structure may have local structures that can be superimposed much more closely than can their complete structures. A density-guided procedure for deformation of a properly placed template is introduced. A shift in the coordinates of each residue in the structure is calculated based on optimizing the match of model density within a 6 Å radius of the center of that residue with a prime-and-switch electron-density map. The shifts are smoothed and applied to the atoms in each residue, leading to local deformation of the template th

SUBMITTER: Terwilliger TC 

PROVIDER: S-EPMC3388814 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature