Characterization of X-ray data sets

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With the emergence of structural genomics, more effort is being invested into developing methods that incorporate basic crystallographic knowledge to enhance decision making procedures (e.g. Panjikar, 2005). A key area where some crystallographic knowledge is often vital for the smooth progress of structure solution is that of judging the quality or characteristics of an X-ray dataset. For instance, detecting the presence of anisotropic diffraction or twinning while a crystal is on the beam line, may allow the user to change the data collection strategy in order to obtain a better or a more complete data set. In post-collection analyses, the ... continued below

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Zwart, Peter H.; Grosse-Kunsteleve, Ralf W. & Adams, Paul D. July 21, 2005.

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With the emergence of structural genomics, more effort is being invested into developing methods that incorporate basic crystallographic knowledge to enhance decision making procedures (e.g. Panjikar, 2005). A key area where some crystallographic knowledge is often vital for the smooth progress of structure solution is that of judging the quality or characteristics of an X-ray dataset. For instance, detecting the presence of anisotropic diffraction or twinning while a crystal is on the beam line, may allow the user to change the data collection strategy in order to obtain a better or a more complete data set. In post-collection analyses, the presence of (for instance) non-crystallographic translational symmetry might help the user (or program!) to solve the structure more easily. Of course, the identification of problems is by no means a guarantee that the problems can be overcome, but knowledge of the idiosyncrasies of a given X-ray data set permits the user or software pipeline to tailor the structure solution and refinement procedures to increase the chances of success. In this report, a number of routines are presented that assist the user in detecting specific problems or features within a given dataset. The routines are made available via the open source CCTBX libraries (http://cctbx.sourceforge.net) and will also be included in the next available PHENIX (Adams, et al., 2004) release.

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  • Journal Name: CCP4 Newsletter; Journal Volume: 42; Related Information: Journal Publication Date: July 2005

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  • Report No.: LBNL--58511
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 877677
  • Archival Resource Key: ark:/67531/metadc877573

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • July 21, 2005

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  • Sept. 21, 2016, 2:29 a.m.

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  • Sept. 29, 2016, 1:49 p.m.

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Zwart, Peter H.; Grosse-Kunsteleve, Ralf W. & Adams, Paul D. Characterization of X-ray data sets, article, July 21, 2005; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc877573/: accessed November 15, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.