Simulations of radiation damage as a function of the temporal pulse profile in femtosecond X-ray protein crystallography

Jönsson, H. Olof; Tîmneanu, Nicuşor; Östlin, Christofer; Scott, Howard A.; Caleman, Carl

doi:10.1107/s1600577515002878

Title: Simulations of radiation damage as a function of the temporal pulse profile in femtosecond X-ray protein crystallography

Journal Article · Wed Feb 25 00:00:00 EST 2015 · Journal of Synchrotron Radiation (Online)

DOI:https://doi.org/10.1107/s1600577515002878· OSTI ID:1810658

Jönsson, H. Olof ^[1]; Tîmneanu, Nicuşor ^[1]; Östlin, Christofer ^[1]; Scott, Howard A. ^[2]; Caleman, Carl ^[3]

Uppsala Univ. (Sweden)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Uppsala Univ. (Sweden); Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Center for Free-Electron Laser Science

Serial femtosecond X-ray crystallography of protein nanocrystals using ultrashort and intense pulses from an X-ray free-electron laser has proved to be a successful method for structural determination. However, due to significant variations in diffraction pattern quality from pulse to pulse only a fraction of the collected frames can be used. Experimentally, the X-ray temporal pulse profile is not known and can vary with every shot. This simulation study describes how the pulse shape affects the damage dynamics, which ultimately affects the biological interpretation of electron density. The instantaneously detected signal varies during the pulse exposure due to the pulse properties, as well as the structural and electronic changes in the sample. Here ionization and atomic motion are simulated using a radiation transfer plasma code. Pulses with parameters typical for X-ray free-electron lasers are considered: pulse energies ranging from 10⁴to 10⁷ J cm^-2with photon energies from 2 to 12 keV, up to 100 fs long. Radiation damage in the form of sample heating that will lead to a loss of crystalline periodicity and changes in scattering factor due to electronic reconfigurations of ionized atoms are considered here. The simulations show differences in the dynamics of the radiation damage processes for different temporal pulse profiles and intensities, where ionization or atomic motion could be predominant. Overall, the different dynamics influence the recorded diffracted signal in any given resolution and will affect the subsequent structure determination.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1810658

Report Number(s):: LLNL-JRNL-819977; 1029489; TRN: US2213068

Journal Information:: Journal of Synchrotron Radiation (Online), Vol. 22, Issue 2; ISSN 1600-5775

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

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Reproducibility of single protein explosions induced by X-ray lasers Östlin, Christofer; Tîmneanu, Nicusor; Jönsson, H. Olof Physical Chemistry Chemical Physics, Vol. 20, Issue 18 https://doi.org/10.1039/c7cp07267h	journal	January 2018
Is radiation damage the limiting factor in high-resolution single particle imaging with X-ray free-electron lasers? Östlin, C.; Timneanu, N.; Caleman, C. Structural Dynamics, Vol. 6, Issue 4 https://doi.org/10.1063/1.5098309	journal	July 2019
Demonstration of femtosecond X-ray pump X-ray probe diffraction on protein crystals Opara, Nadia L.; Mohacsi, Istvan; Makita, Mikako Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2018-03749	text	January 2018
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Is radiation damage the limiting factor in high-resolution single particle imaging with X-ray free-electron lasers? Östlin, C.; Timneanu, N.; Caleman, C. Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2019-03420	text	January 2019
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