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

Derivations

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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.

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