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Abstract
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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Details
1 European XFEL, Schenefeld, Germany (GRID:grid.434729.f) (ISNI:0000 0004 0590 2900)
2 European XFEL, Schenefeld, Germany (GRID:grid.434729.f) (ISNI:0000 0004 0590 2900); Institute of Nuclear Physics, Polish Academy of Sciences, Krakow, Poland (GRID:grid.418860.3) (ISNI:0000 0001 0942 8941)
3 Center for Free-Electron Laser Science CFEL, Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany (GRID:grid.7683.a) (ISNI:0000 0004 0492 0453); The Hamburg Centre for Ultrafast Imaging, Hamburg, Germany (GRID:grid.9026.d) (ISNI:0000 0001 2287 2617)
4 European XFEL, Schenefeld, Germany (GRID:grid.434729.f) (ISNI:0000 0004 0590 2900); Max Planck Institute for Evolutionary Biology, Plön, Germany (GRID:grid.419520.b) (ISNI:0000 0001 2222 4708)
5 Czech Academy of Sciences, Institute of Physics, Prague 8, Czech Republic (GRID:grid.418095.1) (ISNI:0000 0001 1015 3316); Czech Academy of Sciences, Institute of Plasma Physics, Prague 8, Czech Republic (GRID:grid.418095.1) (ISNI:0000 0001 1015 3316)
6 Center for Free-Electron Laser Science CFEL, Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany (GRID:grid.7683.a) (ISNI:0000 0004 0492 0453); The Hamburg Centre for Ultrafast Imaging, Hamburg, Germany (GRID:grid.9026.d) (ISNI:0000 0001 2287 2617); Universität Hamburg, Department of Physics, Hamburg, Germany (GRID:grid.9026.d) (ISNI:0000 0001 2287 2617)
7 Institute of Nuclear Physics, Polish Academy of Sciences, Krakow, Poland (GRID:grid.418860.3) (ISNI:0000 0001 0942 8941); Center for Free-Electron Laser Science CFEL, Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany (GRID:grid.7683.a) (ISNI:0000 0004 0492 0453)
8 European XFEL, Schenefeld, Germany (GRID:grid.434729.f) (ISNI:0000 0004 0590 2900); La Trobe University, Department of Chemistry and Physics, La Trobe Institute for Molecular Science, Melbourne, Australia (GRID:grid.1018.8) (ISNI:0000 0001 2342 0938)