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 4
Schematic of the fixed target raster SSX processing pipeline using nXDS. (a) The nXDSManager partitions the dataset into independent jobs for parallel execution on a Slurm cluster, with partial results (INTEGRATE.HKL) collected from each worker. Results and job status are published to Redis for real-time visualization on the 2D heatmap of the grid and 1D plot of diffraction metrics versus frame index. A Merging Manager continuously accumulates partial results using nXSCALE, producing merged statistics and an mtz file via xdsconv, enabling on-the-fly assessment of overall data quality. (b) Representative grid maps generated by nXDS: (left) heatmap of diffraction spot counts across a 200 × 1000 grid (black: 0 spots; brightest: ≥1000 spots); (right) interactive grid map with successfully indexed images rendered as white cells. The grid was sampled in a row-wise serpentine pattern (1000 images per row; 0.01 s exposure; 5 µm beam; no attenuation) at room temperature using an EIGER X 16M detector at the GM/CA@APS 23-ID-B beamline. The indexing and integration of the dataset were completed in approximately 7 min using the GM/CA cluster, while the subsequent merging process took about 8 min using 128 CPU cores.

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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