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LABELIT – Software for Macromolecular Diffraction Data Processing

CR-1960

APPLICATIONS OF TECHNOLOGY:

 
 
   
  Output from Berkeley Lab's LABELIT software program for rapid processing of x-ray diffraction images.  
     
  • Automatically index X-ray diffraction images
  • Quickly summarize the diffraction quality
  • Determine Laue symmetry from a partial dataset

ADVANTAGES:

  • Makes visual inspection of images unnecessary
  • Better algorithms for spot picking
  • More robust indexing procedures
  • Suitable for automatic scripting without requiring graphical interaction

ABSTRACT:

The Lawrence Berkeley Laboratory Indexing Toolbox (LABELIT) expedites the in-house processing of x-ray diffraction images in situations where the pace of data collection outstrips the ability to analyze each new sample with conventional graphics-based tools. This software is available for commercial end-user licensing.

LABELIT is the diffraction data indexing program of choice for automating a production line.  Visual inspection of the images is no longer necessary--LABELIT builds upon the experience gained from thousands of contributed datasets, to give the correct lattice even under unusual conditions.  Matching to a known symmetry and unit cell is possible.

There are three main functions of LABELIT:  1) analysis of the Bragg spots to produce an initial estimate of the resolution limit, along with a summary of the diffraction artifacts such as ice-rings; 2) indexing, and a preliminary identification of the lattice symmetry; and 3) integration of a partial dataset to obtain the true Laue symmetry, which is necessary for planning the remaining data acquisition.  Additional functions allow the indexing results to be passed to the program MOSFLM for data integration.  The program is easily controlled by command-line or Python-language interfaces, allowing the Bragg spot analysis and autoindexing results to be incorporated into your own scripts. 

Program Specifications:  Use of the software requires a CCP4 Commercial License, since LABELIT delegates certain functions to CCP4 programs including MOSFLM.  Supported computing platforms include Linux, Tru64 Unix, IRIX, MacOSX, and Windows.  Compatible X-ray detectors are the ADSC Quantum x, Mar CCD, Mar Image Plate, R-Axis Image Plate IV and higher, Rigaku Saturn 92 CCD, and MacScience DIP 2030b.

Additional technical information is located at http://adder.lbl.gov/labelit/

For information on an automated macromolecular crystallography software program go to:

PHENIX - Software for Computational Crystallography, IB-1770

STATUS:

  • Copyrighted. Available for licensing.
 

REFERENCE NUMBER: CR-1960

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