QuickProcess2: an integrated package for crystallography data visualization, processing and management at the GM/CA Structural Biology Facility

Xu, Q.; Hilgart, M.C.; Venugopalan, N.; Kissick, D.; Becker, M.; Xu, S.; Makarov, O.; Stepanov, S.; Smith, J.L.; Fischetti, R.F.

doi:10.1107/S1600576726008289

Figure 3
Crystal reconstruction via orthogonal X-ray raster scans. In this example, a test crystal was centered within the loop and scanned with a cell size of 8 × 8 µm (22 × 29 and 25 × 29 grids). (a) 2D diffraction heatmap from a raster scan at a goniometer setting of 0° (dark low DOZOR main score, bright high DOZOR main score). (b) 2D diffraction heatmap from the orthogonal scan at 90° (dark low DOZOR main score, bright high DOZOR main score). (c) Approximate 3D localization model generated by computing the tensor product of the 2D metric arrays. (d) Ellipsoidal fitting of the 3D crystal volume, where dimensions and principal orientation are estimated via eigenvalue analysis of the spatial covariance matrix. (e) Diffraction pattern collected at 0° at the calculated geometric center.

JOURNAL OF
APPLIED
CRYSTALLOGRAPHY

ISSN: 1600-5767

Volume 59| Part 5| October 2026| Pages 1746-1756

https://doi.org/10.1107/S1600576726008289

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