title: Resolution of structural heterogeneity in dynamic crystallography.
abstract: Dynamic behavior of proteins is critical to their function. X-ray crystallography, a powerful yet mostly static technique, faces inherent challenges in acquiring dynamic information despite decades of effort. Dynamic `structural changes' are often indirectly inferred from `structural differences' by comparing related static structures. In contrast, the direct observation of dynamic structural changes requires the initiation of a biochemical reaction or process in a crystal. Both the direct and the indirect approaches share a common challenge in analysis: how to interpret the structural heterogeneity intrinsic to all dynamic processes. This paper presents a real-space approach to this challenge, in which a suite of analytical methods and tools to identify and refine the mixed structural species present in multiple crystallographic data sets have been developed. These methods have been applied to representative scenarios in dynamic crystallography, and reveal structural information that is otherwise difficult to interpret or inaccessible using conventional methods.
authors.affiliation: Center for Advanced Radiation Sources, The University of Chicago, 9700 South Cass Avenue, Building 434B, Argonne, IL 60439, USA. renz@uchicago.edu
authors.forename: Zhong
authors.initials: Z
authors.lastname: Ren
authors.forename: Peter W Y
authors.initials: PW
authors.lastname: Chan
authors.forename: Keith
authors.initials: K
authors.lastname: Moffat
authors.forename: Emil F
authors.initials: EF
authors.lastname: Pai
authors.forename: William E
authors.initials: WE
authors.lastname: Royer
authors.forename: Vukica
authors.initials: V
authors.lastname: Šrajer
authors.forename: Xiaojing
authors.initials: X
authors.lastname: Yang
mesh_terms: D000465:Algorithms; D019295:Computational Biology / Q000379:methods*; D003198:Computer Simulation; D003461:Crystallography / Q000379:methods*; D006454:Hemoglobins / Q000737:chemistry; D006867:Hydrolases / Q000737:chemistry; D046911:Macromolecular Substances / Q000737:chemistry*; D010834:Phytochrome / Q000737:chemistry
chemical_list: D006454:Hemoglobins; D046911:Macromolecular Substances; D010834:Phytochrome; D006867:Hydrolases; C023098:haloacetate dehalogenase
keywords: dynamic crystallography; structural heterogeneity