title: Deformable complex network for refining low-resolution X-ray structures.
abstract: In macromolecular X-ray crystallography, building more accurate atomic models based on lower resolution experimental diffraction data remains a great challenge. Previous studies have used a deformable elastic network (DEN) model to aid in low-resolution structural refinement. In this study, the development of a new refinement algorithm called the deformable complex network (DCN) is reported that combines a novel angular network-based restraint with the DEN model in the target function. Testing of DCN on a wide range of low-resolution structures demonstrated that it constantly leads to significantly improved structural models as judged by multiple refinement criteria, thus representing a new effective refinement tool for low-resolution structural determination.
authors.affiliation: Applied Physics Program, Rice University, Houston, TX 77005, USA.
authors.forename: Chong
authors.initials: C
authors.lastname: Zhang
authors.affiliation: Verna and Marrs McLean Department of Biochemistry and Molecular Biology, Baylor College of Medicine, One Baylor Plaza, Houston, TX 77030, USA.
authors.forename: Qinghua
authors.initials: Q
authors.lastname: Wang
authors.affiliation: Verna and Marrs McLean Department of Biochemistry and Molecular Biology, Baylor College of Medicine, One Baylor Plaza, Houston, TX 77030, USA.
authors.forename: Jianpeng
authors.initials: J
authors.lastname: Ma
mesh_terms: D000465:Algorithms; D000818:Animals; D018360:Crystallography, X-Ray / Q000379:methods*; D006801:Humans; D008958:Models, Molecular; D010940:Plant Proteins / Q000737:chemistry; D011506:Proteins / Q000737:chemistry*; D014026:Nicotiana / Q000737:chemistry
chemical_list: D010940:Plant Proteins; D011506:Proteins
keywords: deformable complex network; homology modeling; low-resolution X-ray refinement