Robust indexing for automatic data collection

Sauter, Nicholas K.; Grosse-Kunstleve, Ralf W.; Adams, Paul D.

doi:10.1107/s0021889804005874

Title: Robust indexing for automatic data collection

Journal Article · Tue May 11 00:00:00 EDT 2004 · Journal of Applied Crystallography

DOI:https://doi.org/10.1107/s0021889804005874· OSTI ID:1625642

Sauter, Nicholas K. ^[1]; Grosse-Kunstleve, Ralf W. ^[1]; Adams, Paul D. ^[1]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Dept. of Physical Biosciences

Improved methods for indexing diffraction patterns from macromolecular crystals are presented. The novel procedures include a more robust way to verify the position of the incident X-ray beam on the detector, an algorithm to verify that the deduced lattice basis is consistent with the observations, and an alternative approach to identify the metric symmetry of the lattice. These methods help to correct failures commonly experienced during indexing, and increase the overall success rate of the process. Rapid indexing, without the need for visual inspection, will play an important role as beamlines at synchrotron sources prepare for high-throughput automation.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1625642

Journal Information:: Journal of Applied Crystallography, Vol. 37, Issue 3; ISSN 0021-8898

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

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