International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

International Tables for Crystallography (2006). Vol. G, ch. 3.6, p. 162

Section 3.6.6.2.5. History of the refinement

P. M. D. Fitzgerald,a* J. D. Westbrook,b P. E. Bourne,c B. McMahon,d K. D. Watenpaughe and H. M. Bermanf

aMerck Research Laboratories, Rahway, New Jersey, USA,bProtein Data Bank, Research Collaboratory for Structural Bioinformatics, Rutgers, The State University of New Jersey, Department of Chemistry and Chemical Biology, 610 Taylor Road, Piscataway, New Jersey, USA,cResearch Collaboratory for Structural Bioinformatics, San Diego Supercomputer Center, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA 92093-0537, USA,dInternational Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England,eretired; formerly Structural, Analytical and Medicinal Chemistry, Pharmacia Corporation, Kalamazoo, Michigan, USA, and fProtein Data Bank, Research Collaboratory for Structural Bioinformatics, Rutgers, The State University of New Jersey, Department of Chemistry and Chemical Biology, 610 Taylor Road, Piscataway, New Jersey, USA
Correspondence e-mail:  paula_fitzgerald@merck.com

3.6.6.2.5. History of the refinement

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The data items in this category are as follows:

REFINE_HIST [Scheme scheme75]

The bullet ([\bullet]) indicates a category key.

Data items in the REFINE_HIST category can be used to record details about the various steps in the refinement of the structure. They do not provide as thorough a description of the refinement as can be given in other categories for the final model, but instead allow a summary of the progress of the refinement to be given and supported by a small set of representative statistics.

The category is sufficiently compact that a large number of cycles could be summarized, but it is not expected that every cycle of refinement would be routinely reported. Example 3.6.6.11[link] shows an entry for a single cycle of refinement. It is likely that an author would present a representative sequence of entries in a looped list.

Example 3.6.6.11. An example of one cycle of refinement described with data items in the REFINE_HIST category.

[Scheme scheme74]








































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