Xtricorder: a likelihood-enhanced self-rotation function and application to a machine learning-enhanced Matthews prediction of asymmetric unit copy number.

ABSTRACT: Analysis of crystallographic diffraction data after collection and integration but before phasing gives the crystallographer a `first-look' assessment of data quality and flags potential challenges in subsequent structure determination. We here report the development of Xtricorder, a `first-look' application specifically targeted at likelihood-based phasing. Xtricorder incorporates the full array of analyses previously available in the Phaser codebase, with some enhancements and updates, in a more streamlined and accessible implementation. In addition, Xtricorder offers a likelihood-enhanced self-rotation function. A novel graphical representation of the self-rotation function, the `composite-section diagram', presents the results for user inspection and has the added advantage that, in an

SUBMITTER: McCoy AJ 

PROVIDER: S-EPMC12809497 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature