Macromolecular crystallography

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,... 

In order to generate a set of calculated structure factors Fc(Q) from a set of coordinates, it is necessary to introduce a model for the time variation of the electron density. The usual assumptions in macromolecular crystallography include harmonic isotropic motion of the atoms and in addition, the molecular scattering factor is expressed as a superposition of atomic scattering factors. With these assumptions the calculated structure factor (equation III.2) is given by.27... 

Hoi WGJ, Verlinde LMJ. Macromolecular crystallography and medicine. In Rossmann MG, Arnold E, eds. International Tables of Crystallography. Vol. F. Dordrecht, The Netherlands Kluwer Academic, 2002. 

Bricogne. G. (1997) The Bayesian statistical viewpoint on structure determination basic concepts and examples, In Macromolecular Crystallography, Vol. 276 of Methods in Enzymology, Carter Jr., C.W. and Sweet, R.M. (Eds.), Academic Press, pp. 361 123. 

Hauptman, H. (in press) The phase problem of X-ray crystallography. In Direct Methods for Solving Macromolecular Structures, Fortier, S. (Ed.), Kluwer, Dordrecht. 

Voigt-Martin et al. [13] have used MICE to solve the stmcture of 4-(4 -(N,N-dimethyl)aminobenzylidene)-pyrazolidine-3,5-dione at 1.4A in projection using 42 reflections. The potential maps do not resolve atoms with these data and models have to be fitted to the map density in a way reminiscent of macromolecular crystallography. This can pose problems in structure validation which were overcome in this case by simulation calculations. There is an excellent agreement between the solution and independent model building and high resolution electron microscopy studies. 

Department of Biochemistry and Macromolecular Crystallography Facility, Vanderbilt University School of Medicine, Nashville, TN 37232-8725, USA... 

The authors give special thanks to Dr. Charles E. Bugg, Department of Biochemistry and the Center for Macromolecular Crystallography at UAB for providing the modeling facilities. 

The crystallographic identity period parallel to the chain axis should preferably be designated c in descriptions of macromolecular crystallography. 

Sanderson, M. and Skelly, J.V. 2007. Macromolecular Crystallography. Oxford University Press, New York. 

Chayen, N. E. (2(X)6). Optimization techniques for automation and high throughput. In Methods in Molecular Biology, Macromolecular Crystallography Protocols, Vol. 1, Doubhe, S., ed. Humana Press, New Jersey, pp. 175-190. 

Chayen, N. E., Boggon, T. J., Casetta, A., Deacon, A., Gleich-mann, T, Habash, J., etal. (1996). Trends and challenges in experimental macromolecular crystallography. Quart. 

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