History of the refinement

Fitzgerald, P. M. D.; Westbrook, J. D.; Bourne, P. E.; McMahon, B.; Watenpaugh, K. D.; Berman, H. M.

doi:10.1107/97809553602060000738

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

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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. Watenpaugh^e and H. M. Berman^f

^a Merck 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 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]

References

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