Research Focus

3D Electron Diffraction

3D Electron crystallography is a facinating extension to X-ray crystallography. Crystals smaller than the grains of icing sugar are big enough for single crystal structure determination. Electron crystallography has great potential in Chemical Crystallography.

The field is fast progressing, and this web site is difficult to keep up to date

Single Crystal Neutron Diffraction

I spent some time looking into single crystal neutron diffraction. SHELXL was modified to simplify refinement against neutron data, in particular the handling of hydrogen (deuterium atoms) and their restraints. See Gruene et al, J. Appl. Cryst. (2014), Vol. 47, 462-466, DOI 10.1107/S1600576713027659

I have given several talks on neutron diffraction.

Crystallography beyond automation

Other than neutron diffraction I am interested in crystallography where it becomes demanding, as in the building and refinement of the yeast RNA polymerase I.See Fernández-Tornero et al., Nature (2013), Vol. 502, 644-649 and Moreno-Morcillo et al., Acta Crystallogr. (2014), D70, 2570-2572

The tool mrtailor is one result that came out of this project.

Another project in this direction is the Complete Cross-Validation in Crystallography. Rcomplete is particularly interesting for small molecule crystallography, where the absolute number of data (reflections) is small. The bias-free model R-value equals the arithmetic mean between R1 and Rcomplete, hence the gap between R1 and Rcomplete measures the amount of overfitting against errors in the data.

Research Projects

Last modified: Mar 25, 2020 22:48