Macromolecular Crystallographic Information

Macromolecular Crystallographic Information File http //www.iiicr.org/ iucr-top/df/mmcif... 

Bourne, P.E., H.M. Berman, K. Watenpaugh, J.D. Westbrook, and P.M.D. Fitzgerald. 1997. The macromolecular Crystallographic Information File (mmCIF). Meth. Enzymol. 277 571-590. 

Diego, California, Vol. 277, 1997, pp. 571-590. The Macromolecular Crystallographic Information File (mmCIF). Available http //ndbserver.rutgers.edu/mmciff. 

An alternative and much more flexible approach is represented hy the STAR file format [L48, 149, which can be used for building self-describing data files. Additionally, special dictionaries can be constructed, which specify more precisely the contents of the eorresponding data files. The two most widely used such dictionaries (and file formats) arc the CIF (Crystallographic Information File) file format [150] - the International Union of Crystallography s standard for representation of small molecules - and mmCIF [151], which is intended as a replacement for the PDB format for the representation of macromolecular structures,... 

Uhe Protein Data Bank is described fully in F. C. Bernstein, T. F. Koetzle, G. J. B. Williams, E. F. Meyer, Jr., M. D. Brice, J. R. Rodgers, O. Kennard, T. Shimanouchi, and M. Tasume, The Protein Data Bank A computer-based archival file for macromolecular structures, J. Mol. Biol. 112, 535-542, 1977, and E. E. Abola, F. C. Bernstein, S. H. Bryant, T. F. Koetzle, and J. Weng, "Protein Data Bank," in F. H. Allen, F. Bergerhoff, and R. Sievers, eds., Crystallographic Database—Information Content, Software Systems, Scientific Applications, Data Commission of the International Union of Crystallography, Bonn-Cambridge-Chester, 1987, pp. 107-132. 

The determination of a macromolecular crystal structure is a complicated and often laborious process, but it is often rather briefly described in the materials and methods section of a journal article. We will use the paper by Leppanen et al26 as an example of a typical crystallographic structure determination and analyze the information presented. 

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