New possibilities of X-ray nanocrystallography of biological macromolecules based on X-ray free-electron lasers

Abstract

X-ray serial nanocrystallography is a new technique for determining the three-dimensional structure of biological macromolecules from data on the diffraction of ultrashort pulses generated by X-ray free-electron lasers. The maximum achievable resolution for a set of experimental data as a function of the sample sizes and parameters of the equipment is estimated based on simulations of the diffraction process with allowance for changes in the electronic structure of the atoms of the sample under the influence of X-rays. Estimates show that nanocrystallography greatly enhances the possibilities of X-ray analysis, reducing the requirements for the minimum permitted size of the crystals and enabling to explore poorly crystallizable molecular objects, such as many membrane proteins and complexes of macromolecules.