Allen M. Orville, Brookhaven National Laboratory
Although structure and function are intimately linked, knowledge of the former does not provide certainty of the latter. Indeed, this relationship derives from the combination of atomic, electronic and vibrational structures; but, the latter two are not readily accessible by x-ray diffraction methods. Moreover, frontier challenges for macromolecular crystallography include determining structures of reactive intermediates, which requires more than simply atomic coordinates to unambiguously answer. Therefore, we nearly simultaneously collect single-crystal x-ray diffraction, electronic absorption and resonance Raman spectroscopic data from every crystal. I will discuss applications of correlated datasets that exploit the synchrotron-based photoelectric effect as a means to promote and follow enzyme reactions in situ at 100K (1). Some of these systems will be studied at the LCLS using on-demand acoustic droplet ejection methods to deliver nanoliter to picoliter droplets containing microcrystals through the x-ray pulse.
