Fragment-Based Ab Initio Phasing of Peptidic Nanocrystals by MicroED.

ABSTRACT: Electron diffraction (MicroED/3DED) can render the three-dimensional atomic structures of molecules from previously unamenable samples. The approach has been particularly transformative for peptidic structures, where MicroED has revealed novel structures of naturally occurring peptides, synthetic protein fragments, and peptide-based natural products. Despite its transformative potential, MicroED is beholden to the crystallographic phase problem, which challenges its de novo determination of structures. ARCIMBOLDO, an automated, fragment-based approach to structure determination, eliminates the need for atomic resolution, instead enforcing stereochemical constraints through libraries of small model fragments, and discerning congruent motifs in solution space to ensure validation. Thi

SUBMITTER: Richards LS 

PROVIDER: S-EPMC10119933 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature