Start-to-end simulation of single-particle imaging using ultra-short pulses at the European X-ray Free-Electron Laser

Abstract

The optimal XFEL pulse duration for single-particle imaging of small proteins is narrowed down to the 3–9 fs range, using start-to-end simulations of a single-particle imaging experiment at the European XFEL.

Abstract

Single-particle imaging with X-ray free-electron lasers (XFELs) has the potential to provide structural information at atomic resolution for non-crystalline biomolecules. This potential exists because ultra-short intense pulses can produce interpretable diffraction data notwithstanding radiation damage. This paper explores the impact of pulse duration on the interpretability of diffraction data using comprehensive and realistic simulations of an imaging experiment at the European X-ray Free-Electron Laser. It is found that the optimal pulse duration for molecules with a few thousand atoms at 5 keV lies between 3 and 9 fs.