LABELIT: Data characterization for macromolecular crystallography

Use this toolkit to pre-process your diffraction images and build automated data analysis pipelines. Features include:

  • Simulate precession photographs: labelit.precession_photo
  • Label Bragg spots: labelit.image
Newsletter Article
  • Optimized spotfinder for synchrotron-based crystal screening and diffraction cartography:
    distl.signal_strength
Newsletter Article
Man Page
Beamline Server
  • Determine if the atomic model has the highest possible space group symmetry:
    labelit.check_pdb_symmetry [pdb coordinate file] [data=mtz file]
Journal Article
Man Page
  • Index the diffraction from crystals with pseudotranslational symmetry: alternating strong and weak reflections.
Journal Article
Man Page
  • Align the raw data to a previously solved isomorphous structure, avoiding subsequent reindexing:
    labelit.index [compatibility_file=pdb|mtz file]
Man Page
  • Consistent indexing on the same crystal:
    labelit.store_crystal_orientation
Man Page
  • General indexing using the Rossmann algorithm. Optimized refinement of the direct beam position; basis choice for the unit cell; and enumeration of allowed Bravais symmetries:
    labelit.index
Journal Article
[Overview][Usage]
  • Script-based control of subsequent integration using Mosflm:
    labelit.mosflm_script[s]
Man Page
  • Determine the point group and space group from a partial dataset:
    labelit.rsymop
Journal Article
Man Page

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Web-based Indexing Service

Our biggest challenge has been to develop a program that will produce definitive results (indexing success or failure) even with special-case experimental data. You can help by uploading pairs of images to the Index New Data web site. Your data and follow-up email comments will contribute to a better program.

Legal Matters

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Acknowledgements

Portions of this web service rely on programs developed by others, including