Refinement of Multiconformer Ensemble Models from Multi-temperature X-ray Diffraction Data.

ABSTRACT: Conformational ensembles underlie all protein functions. Thus, acquiring atomic-level ensemble models that accurately represent conformational heterogeneity is vital to deepen our understanding of how proteins work. Modeling ensemble information from X-ray diffraction data has been challenging, as traditional cryo-crystallography restricts conformational variability while minimizing radiation damage. Recent advances have enabled the collection of high quality diffraction data at ambient temperatures, revealing innate conformational heterogeneity and temperature-driven changes. Here, we used diffraction datasets for Proteinase K collected at temperatures ranging from 313 to 363K to provide a tutorial for the refinement of multiconformer ensemble models. Integrating automated sampling and re

SUBMITTER: Du S 

PROVIDER: S-EPMC10187334 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature