University of Bialystok
under the auspices
of the Committee of Crystallography, Polish Academy of Sciences
This School is financially supported in part by
the International Union of Crystallography and the European Crystallographic Association
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Topics
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Crystallography at ultra-high resolution allows locating hydrogen atoms and the deformation of the electron density due to chemical bonding. With the availability of third generation synchrotrons and progresses in crystallization, more and more protein structures are now solved at ultra high resolution (0.5-0.8 Angstrom). In order to model the electron density in macromolecules, a new refinement software MoPro is available (Guillot et al., 2000). The program MoPro is modular enabling to write complex refinement strategies and has numerous restraints, constraints and analysis tools of the structure and electron density.
The multipolar atom modeling allows calculation of accurate electrostatic potentials (Muzet et al., 2003) and soon of protein ligand interaction energy. Applications to some proteins, including aldose reductase, will be discussed and a demonstration of the program will be given.
We will also show that these properties may also be estimated from atomic resolution data by using the transferability principle. For this purpose a database describing the electron density of common chemical functions was built in our laboratory.-
Guillot, B., Viry, L., Guillot, R., Lecomte, C. & Jelsch, C. (2001). J. Appl. Cryst., 34, 214-223.
Muzet, N., Guillot, B., Jelsch, C. & Lecomte, C. (2003). Proc. Nat. Acad. Sci. (USA). 100, 15, 8742-8747.