We present a computational case study of X-ray single-particle imaging of hydrated proteins on an example of 2-Nitrogenase-Iron protein covered with water layers of various thickness, using a start-to-end simulation platform and experimental parameters of the SPB/SFX instrument at the European X-ray Free-Electron Laser facility. The simulations identify an optimal thickness of the water layer at which the effective resolution for imaging the hydrated sample becomes significantly higher than for the non-hydrated sample. This effect is lost when the water layer becomes too thick. Even though the detailed results presented pertain to the specific sample studied, the trends which we identify should also hold in a general case. We expect these findings will guide future single-particle imaging experiments using hydrated proteins.

Center for Free Electron Laser Science CFEL Deutsches Elektronen Synchrotron DESY Notkestr 85 22607 Hamburg Germany

Department of Chemistry and Physics La Trobe Institute for Molecular Science La Trobe University Melbourne VIC 3086 Australia

Department of Physics Universität Hamburg Notkestr 9 11 22607 Hamburg Germany

European XFEL Holzkoppel 4 22869 Schenefeld Germany

Institute of Nuclear Physics Polish Academy of Sciences Radzikowskiego 152 31 342 Krakow Poland

Institute of Physics Czech Academy of Sciences Na Slovance 2 182 21 Prague 8 Czech Republic

Institute of Plasma Physics Czech Academy of Sciences Za Slovankou 3 182 00 Prague 8 Czech Republic

Max Planck Institute for Evolutionary Biology August Thienemann Straße 2 24306 Plön Germany

The Hamburg Centre for Ultrafast Imaging Luruper Chaussee 149 22761 Hamburg Germany

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$a Effects of radiation damage and inelastic scattering on single-particle imaging of hydrated proteins with an X-ray Free-Electron Laser / $c J. E, M. Stransky, Z. Jurek, C. Fortmann-Grote, L. Juha, R. Santra, B. Ziaja, AP. Mancuso

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$a We present a computational case study of X-ray single-particle imaging of hydrated proteins on an example of 2-Nitrogenase-Iron protein covered with water layers of various thickness, using a start-to-end simulation platform and experimental parameters of the SPB/SFX instrument at the European X-ray Free-Electron Laser facility. The simulations identify an optimal thickness of the water layer at which the effective resolution for imaging the hydrated sample becomes significantly higher than for the non-hydrated sample. This effect is lost when the water layer becomes too thick. Even though the detailed results presented pertain to the specific sample studied, the trends which we identify should also hold in a general case. We expect these findings will guide future single-particle imaging experiments using hydrated proteins.

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$a Stransky, Michal $u European XFEL, Holzkoppel 4, 22869, Schenefeld, Germany. michal.stransky@xfel.eu $u Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, 31-342, Krakow, Poland. michal.stransky@xfel.eu

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$a Juha, Libor $u Institute of Physics, Czech Academy of Sciences, Na Slovance 2, 182 21, Prague 8, Czech Republic $u Institute of Plasma Physics, Czech Academy of Sciences, Za Slovankou 3, 182 00, Prague 8, Czech Republic

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$a Ziaja, Beata $u Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, 31-342, Krakow, Poland. ziaja@mail.desy.de $u Center for Free-Electron Laser Science CFEL, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607, Hamburg, Germany. ziaja@mail.desy.de

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$a Mancuso, Adrian P $u European XFEL, Holzkoppel 4, 22869, Schenefeld, Germany. adrian.mancuso@xfel.eu $u Department of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, VIC, 3086, Australia. adrian.mancuso@xfel.eu

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