Structural dynamics in proteins induced by and probed with X-ray free-electron laser pulses

Karol Nass, Alexander Gorel, Malik M. Abdullah, Andrew V. Martin, Marco Kloos, Agostino Marinelli, Andrew Aquila, Thomas R. M. Barends, Franz-Josef Decker, R. Bruce Doak, Lutz Foucar, Elisabeth Hartmann, Mario Hilpert, Mark S. Hunter, Zoltan Jurek, Jason E. Koglin, Alexander Kozlov, Alberto A. Lutman, Gabriela Nass Kovacs, Christopher M. Roome, Robert L. Shoeman, Robin Santra, Harry M. Quiney (), Beata Ziaja (), Sébastien Boutet and Ilme Schlichting ()
Additional contact information
Karol Nass: Max-Planck-Institut für Medizinische Forschung
Alexander Gorel: Max-Planck-Institut für Medizinische Forschung
Malik M. Abdullah: Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY
Andrew V. Martin: RMIT University
Marco Kloos: Max-Planck-Institut für Medizinische Forschung
Agostino Marinelli: SLAC National Accelerator Laboratory
Andrew Aquila: SLAC National Accelerator Laboratory
Thomas R. M. Barends: Max-Planck-Institut für Medizinische Forschung
Franz-Josef Decker: SLAC National Accelerator Laboratory
R. Bruce Doak: Max-Planck-Institut für Medizinische Forschung
Lutz Foucar: Max-Planck-Institut für Medizinische Forschung
Elisabeth Hartmann: Max-Planck-Institut für Medizinische Forschung
Mario Hilpert: Max-Planck-Institut für Medizinische Forschung
Mark S. Hunter: SLAC National Accelerator Laboratory
Zoltan Jurek: Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY
Jason E. Koglin: SLAC National Accelerator Laboratory
Alexander Kozlov: The University of Melbourne
Alberto A. Lutman: SLAC National Accelerator Laboratory
Gabriela Nass Kovacs: Max-Planck-Institut für Medizinische Forschung
Christopher M. Roome: Max-Planck-Institut für Medizinische Forschung
Robert L. Shoeman: Max-Planck-Institut für Medizinische Forschung
Robin Santra: Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY
Harry M. Quiney: The University of Melbourne
Beata Ziaja: Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY
Sébastien Boutet: SLAC National Accelerator Laboratory
Ilme Schlichting: Max-Planck-Institut für Medizinische Forschung

Nature Communications, 2020, vol. 11, issue 1, 1-9

Abstract: Abstract X-ray free-electron lasers (XFELs) enable crystallographic structure determination beyond the limitations imposed upon synchrotron measurements by radiation damage. The need for very short XFEL pulses is relieved through gating of Bragg diffraction by loss of crystalline order as damage progresses, but not if ionization events are spatially non-uniform due to underlying elemental distributions, as in biological samples. Indeed, correlated movements of iron and sulfur ions were observed in XFEL-irradiated ferredoxin microcrystals using unusually long pulses of 80 fs. Here, we report a femtosecond time-resolved X-ray pump/X-ray probe experiment on protein nanocrystals. We observe changes in the protein backbone and aromatic residues as well as disulfide bridges. Simulations show that the latter’s correlated structural dynamics are much slower than expected for the predicted high atomic charge states due to significant impact of ion caging and plasma electron screening. This indicates that dense-environment effects can strongly affect local radiation damage-induced structural dynamics.

Date: 2020
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DOI: 10.1038/s41467-020-15610-4

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