Figure 5
Analysis of poorly fitting reflection data during refinement (`reflection auditing') for PDB entry 6vzu. (a) Log(likelihood) values of each unique reflection after BUSTER refinement as a function of resolution: a large number of reflections with log(likelihood) values below −7σ are visible (working reflections are shown in red and test-set reflections in blue). (b) After determining the image number of all measurements contributing to those low-log(likelihood) unique reflections, the number of these potentially suspect measurements is given as a function of image number: two clear regions are visible around images 50 and 230. (c) The same set of low-log(likelihood) unique reflections is analysed to determine the detector coordinates of each contributing measurement and shown as a function of detector surface, with the image origin at the top left [circles coloured and scaled according to the log(likelihood) value of the merged unique reflection associated with these unmerged measurements]. |