Making a difference in multi-data-set crystallography: simple and deterministic data-scaling/selection methods.

ABSTRACT: Phasing by single-wavelength anomalous diffraction (SAD) from multiple crystallographic data sets can be particularly demanding because of the weak anomalous signal and possible non-isomorphism. The identification and exclusion of non-isomorphous data sets by suitable indicators is therefore indispensable. Here, simple and robust data-selection methods are described. A multi-dimensional scaling procedure is first used to identify data sets with large non-isomorphism relative to clusters of other data sets. Within each cluster that it identifies, further selection is based on the weighted ΔCC_1/2, a quantity representing the influence of a set of reflections on the overall CC_1/2 of the merged data. The anomalous signal is further improved by optimizing the scaling proto

SUBMITTER: Assmann GM 

PROVIDER: S-EPMC7336379 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature