Usón Finkenzeller, IsabelResearch Professor at
Institut de Biologia Molecular de Barcelona (CSIC - IBMB )
Life & Medical Sciences
Macromolecular crystallography provides conclusive structural info. down to atomic detail and has been inextricable from major advances in the life sciences. Nevertheless, this structural model cannot be directly calculated from the experimental data, as we cannot measure the phases of the diffracted X-ray beams. Our group develops methods to exploit the stereochemical knowledge present in small, accurate units such as secondary structure fragments and their association into local folds. Their use to solve the central phase problem of crystallography is implemented in our software ARCIMBOLDO. This has required devising our own particular toolbox for fragments. We are extending this detailed view to map interpretation within the program SHELXE (Sheldrick) and general structure interpretation within our program BORGES_MATRIX. Also, we are extending our work into electron diffraction. As illustrated in paintings by G. Arcimboldo, the information content derived from a correct combination of fragments goes beyond their simple addition.