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Figure 2
Discrepancies between actual and predicted dataset quality for the 43 datasets, juxtaposed with crystal properties. Datasets are ordered and labelled as in Fig. 1[link], and the plots are shaded to correspond to the six groups from that figure; within each group datasets are sorted by increasing resolution. Crystal properties are plotted in the lower panel: connected dots indicate dataset resolution and bars indicate anisotropy [ΔB of the final dataset as reported by PHASER; cubic crystals (indicated) are fully isotropic]. The upper panel plots the differences in the quality metrics (colours in the legend), with positive and negative corresponding, respectively, to over-optimistic and over-pessimistic estimates from BEST. The blue crosses indicate datasets where autoindexing failed, but which succeeded when restarted manually. The red crosses indicate where BEST prediction failed; the hatched columns (3MAO and 3OOY) represent very severe underestimates of the data in the outer shell (Rmeas > 100%).

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 18| Part 3| April 2011| Pages 387-397
doi:10.1107/S0909049511008235
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