Robust and automatic beamstop shadow outlier rejection: combining crystallographic statistics with modern clustering under a semi-supervised learning strategy

Gao, Y.; Ginn, H.M.; Thorn, A.

doi:10.1107/S2059798324008519

Figure 2
Example of the experimental origin of NEMOs. The images are the corresponding raw detector frames of PDB entry 5b8f. The blue dashed polygon highlights the edge of excluded shaded regions recognized by the best possible XDS–DEFPIX trial without masking unobstructed areas on the detector. The red dashed polygon highlights the edge of how one would intuitively define a mask, manually created with the aid of dials.image_viewer. The beam centre is indicated by the yellow and green crosses. The 50 and 10 Å resolution shells are marked with black rings. Predicted locations of reflections are circled in yellow. Using the blue mask, the similarity of observations $[{\bar 1}20]$ in (b), $[1{\bar 2}0]$ in (c) and $[{\bar 1}{\bar 2}0]$ in (d) result in the exclusion of observation 120 in (a). The resulting merged unique reflection 120 would then have a value close to 0, but an `algorithm-acceptable' uncertainty. Using the red mask, the unique reflection 120 can be properly recorded, as the other symmetry-equivalent observations are completely masked. However, in (b) and (c) such a mask results in the masking of unbiased observations (highlighted with magenta circles).

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 80| Part 10| October 2024| Pages 722-732

https://doi.org/10.1107/S2059798324008519

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