Effects of radiation damage and inelastic scattering on single-particle imaging of hydrated proteins with an X-ray Free-Electron Laser

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 Europ...

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Autores principales:	Juncheng E, Michal Stransky, Zoltan Jurek, Carsten Fortmann-Grote, Libor Juha, Robin Santra, Beata Ziaja, Adrian P. Mancuso
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/ce10084a64434f11a30f109d92b86e28
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spelling	oai:doaj.org-article:ce10084a64434f11a30f109d92b86e282021-12-02T14:58:48ZEffects of radiation damage and inelastic scattering on single-particle imaging of hydrated proteins with an X-ray Free-Electron Laser10.1038/s41598-021-97142-52045-2322https://doaj.org/article/ce10084a64434f11a30f109d92b86e282021-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-97142-5https://doaj.org/toc/2045-2322Abstract 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.Juncheng EMichal StranskyZoltan JurekCarsten Fortmann-GroteLibor JuhaRobin SantraBeata ZiajaAdrian P. MancusoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Juncheng E Michal Stransky Zoltan Jurek Carsten Fortmann-Grote Libor Juha Robin Santra Beata Ziaja Adrian P. Mancuso Effects of radiation damage and inelastic scattering on single-particle imaging of hydrated proteins with an X-ray Free-Electron Laser
description	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.
format	article
author	Juncheng E Michal Stransky Zoltan Jurek Carsten Fortmann-Grote Libor Juha Robin Santra Beata Ziaja Adrian P. Mancuso
author_facet	Juncheng E Michal Stransky Zoltan Jurek Carsten Fortmann-Grote Libor Juha Robin Santra Beata Ziaja Adrian P. Mancuso
author_sort	Juncheng E
title	Effects of radiation damage and inelastic scattering on single-particle imaging of hydrated proteins with an X-ray Free-Electron Laser
title_short	Effects of radiation damage and inelastic scattering on single-particle imaging of hydrated proteins with an X-ray Free-Electron Laser
title_full	Effects of radiation damage and inelastic scattering on single-particle imaging of hydrated proteins with an X-ray Free-Electron Laser
title_fullStr	Effects of radiation damage and inelastic scattering on single-particle imaging of hydrated proteins with an X-ray Free-Electron Laser
title_full_unstemmed	Effects of radiation damage and inelastic scattering on single-particle imaging of hydrated proteins with an X-ray Free-Electron Laser
title_sort	effects of radiation damage and inelastic scattering on single-particle imaging of hydrated proteins with an x-ray free-electron laser
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/ce10084a64434f11a30f109d92b86e28
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Effects of radiation damage and inelastic scattering on single-particle imaging of hydrated proteins with an X-ray Free-Electron Laser

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