Fig. 3: Accurate processing of sulfur SAD data with Careless.
From: A unifying Bayesian framework for merging X-ray diffraction data
a A sample diffraction pattern from the lysozyme data set indicating strong spots which could not be indexed by DIALS52. Insets show sources of outliers in the data (left: a beam stop shadow; right: a secondary diffraction pattern resulting from an undulator harmonic). b Ten-fold cross-validation of merging as a function of the likelihood degrees of freedom. Lines: average values; gray bands: bootstrap 95% confidence intervals from 10 repeats with different randomly chosen test reflections. c Spearman correlation coefficient between anomalous differences estimated from half-datasets with jointly trained scale function parameters. d Density-modified experimental electron density maps produced with PHENIX Autosol21 using the sulfur substructure from a reference structure (PDBID: 7L84), contoured at 1.0 σ. Rendered with PyMOL62.
