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.

Highlights

  • Resolving the atomic structure of biologically relevant macromolecules on length scales of a few angstroms (10À10 m) is a key challenge in structural biology

  • 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

  • We investigate the impact of pulse duration on simulated diffraction patterns exploiting comprehensive simulations (Yoon et al, 2016) of an imaging experiment at the European X-ray free-electron lasers (XFELs) (Altarelli, 2015) under realistic conditions

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Summary

Introduction

Resolving the atomic structure of biologically relevant macromolecules on length scales of a few angstroms (10À10 m) is a key challenge in structural biology. A comprehensive summary of SPI results from the Linac Coherent Light Source (LCLS) is given by Barty (2016), along with several references to work on imaging of larger particles (e.g. cells) using synchrotrons and two-dimensional imaging Despite these encouraging results, SPI at a resolution of a few angstroms is still regarded as a severe challenge (Aquila et al, 2015), in particular with respect to delivering the sample molecules at a high repetition rate (Daurer et al, 2017) and with a narrow size distribution. A detailed understanding of the radiation damage incurred by the sample, and of the performance of the reconstruction algorithms applied to low signalto-noise diffraction patterns, has recently received increased attention and is the focus of the present paper

Radiation damage
Orientation recovery
Scope of this paper
XFEL source and wave propagation to the sample
The sample
Radiation damage and diffraction
Orientation
Results and discussion
Conclusions and outlook
Funding information
Full Text
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