Crystallochemistry laboratory

Faculty of Chemistry, University of Warsaw

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Extending the power of X-ray analysis of macromolecular crystal data

The project regards refinement of high-resolution X-ray data of macromolecules with a realistic atomic scattering model based on the detailed electron distribution (aspherical atom scattering factors). Aspherical atom scattering factors are calculated from aspherical atom densities using Hansen-Coppens formalism. Such densities are comparable for atoms with similar chemical environment and have been stored in the databases of aspherical atoms. The UBDB databank, which will be applied within the project, contains atom types occurring in light-atom proteins and nucleic acids. Introduction of the aspherical atom scattering factors, which significantly deviate from the conventional spherical atom model to refinement of macromolecules, will lead to more accurate structural parameters and better estimation of the reflection phases.

Last Updated on Monday, 24 June 2013 17:36  
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