Identification of rogue datasets in serial crystallography.

ABSTRACT: Advances in beamline optics, detectors and X-ray sources allow new techniques of crystallographic data collection. In serial crystallography, a large number of partial datasets from crystals of small volume are measured. Merging of datasets from different crystals in order to enhance data completeness and accuracy is only valid if the crystals are isomorphous, i.e. sufficiently similar in cell parameters, unit-cell contents and molecular structure. Identification and exclusion of non-isomorphous datasets is therefore indispensable and must be done by means of suitable indicators. To identify rogue datasets, the influence of each dataset on CC_1/2 [Karplus & Diederichs (2012 ▸). Science, 336, 1030-1033], the correlation coefficient between pairs of intensities

SUBMITTER: Assmann G 

PROVIDER: S-EPMC4886987 | biostudies-literature | 2016 Jun

REPOSITORIES: biostudies-literature