Reproducibility of single protein explosions induced by X-ray lasers

Ostlin, C, Timneanu, N, Jonsson, H, Ekeberg, T, Martin, A and Caleman, C 2018, 'Reproducibility of single protein explosions induced by X-ray lasers', Physical Chemistry Chemical Physics, vol. 20, no. 18, pp. 12381-12389.


Document type: Journal Article
Collection: Journal Articles

Title Reproducibility of single protein explosions induced by X-ray lasers
Author(s) Ostlin, C
Timneanu, N
Jonsson, H
Ekeberg, T
Martin, A
Caleman, C
Year 2018
Journal name Physical Chemistry Chemical Physics
Volume number 20
Issue number 18
Start page 12381
End page 12389
Total pages 9
Publisher Royal Society of Chemistry
Abstract Single particle imaging (SPI) using X-ray pulses has become increasingly attainable with the advent of high-intensity free electron lasers. Eliminating the need for crystallized samples enables structural studies of molecules previously inaccessible by conventional crystallography. While this emerging technique already demonstrates substantial promise, some obstacles need to be overcome before SPI can reach its full potential. One such problem is determining the spatial orientation of the sample at the time of X-ray interaction. Existing solutions rely on diffraction data and are computationally demanding and sensitive to noise. In this in silico study, we explore the possibility of aiding these methods by mapping the ion distribution as the sample undergoes a Coulomb explosion following the intense ionization. By detecting the ions ejected from the fragmented sample, the orientation of the original sample should be possible to determine. Knowledge of the orientation has been shown earlier to be of substantial advantage in the reconstruction of the original structure. 150 explosions of each of twelve separate systems-four polypeptides with different amounts of surface bound water-were simulated with molecular dynamics (MD) and the average angular distribution of carbon and sulfur ions was investigated independently. The results show that the explosion maps are reproducible in both cases, supporting the idea that orientation information is preserved. Additional water seems to restrict the carbon ion trajectories further through a shielding mechanism, making the maps more distinct. For sulfurs, water has no significant impact on the trajectories, likely due to their higher mass and greater ionization cross section, indicating that they could be of particular interest. Based on these findings, we conclude that explosion data can aid spatial orientation in SPI experiments and could substantially improve the capabilities of the novel technique.
Subject Condensed Matter Imaging
Keyword(s) free-electron laser
potential functions
radiation-damage
pulses
crystallography
simulations
resolution
peptides
domain
DOI - identifier 10.1039/c7cp07267h
Copyright notice This journal © the Owner Societies 2018
ISSN 1463-9076
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