4-fluoro dataset for 2022 LCLS smSFX workshop

This is the dataset for the 2022 LCLS user meeting workshop, "Applications for small-molecule Serial Femtosecond Diffraction in Materials Science and Chemistry"

For full details, please refer to the full set of data processing instructions here:
https://docs.google.com/document/d/1UNz3zTATIak5UkVGIli0W3HjHZr9orBiWp4nt12AzOQ

Reminder: 4-fluoro is an unpublished dataset. For use outside of the workshop, please contact the workshop organizers.

The dataset contains these folders:

• calibration: calibration constants needed for indexing
  • r0215.expt: refined geometry file for the JF4M detector
  • psana_border_hot_shift4.mask: untrusted pixel mask
• spotfinding:
  • r0165_strong.expt, r0165_strong.refl: spotfinding results for run 165
  • 4fluoro_peaks.txt: a list of 20 peaks harvested from the spotfinder powder pattern.
• ten_cbfs: 10 cbf files of 4-fluoro, created from LCLS experiment LY65, run 164.
• indexing: working folder for indexing the 10 cbfs.  Contains params_1.phil file, the indexing parameters for cctbx.small_cell_process
• merging:
  • data folders, one per run, with integrated.expt and integrated.refl files
  • mark1.phil and mark0.phil: phil parameters for merging
• refinement: 4fluoro_final.res  4fluoro.hkl  4fluoro_solved1.res  4fluoro_solved2.res  4fluoro_start.ins, input and output files for solving and refining the 4fluoro structure