Published August 19, 2022 | Version v1
Dataset Open

4 image cytochrome dataset with per-shot spectra recorded on the Jungfrau 16M detector at SwissFEL in NeXus format

  • 1. LBL

Description

Cytochrome data recorded in 2019 on the Jungfrau 16M detector recorded at SwissFEL including per-shot spectra measure each SASE pulse.

First a NeXus master file was created using scripts in cctbx.xfel:

libtbx.python `libtbx.find_in_repositories xfel`/swissfel/jf16m_cxigeom2nexus.py unassembled_file=run_000795.JF07T32V01.h5 geom_file=16M_bernina_backview_optimized_adu_quads.geom wavelength=1.3038 detector_distance=163.9 output_file=./run_000795.JF07T32V01_master_spectrum.h5 beam_file=run_000795.BSREAD.h5 include_spectra=True

Then it was sliced down to 4 images that successfully index using the attached script, sliceit.py

The file can be processed by DIALS using this command:

dials.stills_process run_000795.JF07T32V01_master_spectrum_4img.h5 indexing.phil 

Where the indexing phil refers to the attached mask and refined geometry file, both produced by DIALS.

Files

Files (132.9 MB)

Name Size Download all
md5:a74213f5b01df82c6712ed1e5e8a6de5
449 Bytes Download
md5:ea7e3461bbfc8263e232cfd27fd8a40b
852.5 kB Download
md5:651e961526c4bcb34316d72a2d93fb8c
115.5 MB Download
md5:f8f47cb10d3a867ee481feb26255ac33
1.6 kB Download
md5:a76e6b080b94d7ea2225150d5028006e
16.5 MB Download

Additional details

References

  • Bernstein HJ et. al (2020). "Gold Standard for macromolecular crystallography diffraction data." IUCrJ 7, 784-792.