La Trobe
1182544_E,J_2021.pdf (1.29 MB)

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

Download (1.29 MB)
journal contribution
posted on 2021-10-13, 04:34 authored by J E, M Stransky, Z Jurek, C Fortmann-Grote, L Juha, R Santra, B Ziaja, Adrian MancusoAdrian Mancuso
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.


This work is funded by the European Union's Horizon 2020 research and innovation programme under the grant agreement No. 823852. A.P.M. and B.Z. gratefully acknowledge the funding received from R & D grant of the European XFEL, with the contribution of IFJ PAN in Krakow. L.J. thanks the Czech Ministry of Education, Youth and Sports (CMEYS) for a financial support (Grant nr. LTT17015). The work was also partially supported by H2020 Laserlab Europe V (PRISES, Contract No. 871124).


Publication Date



Scientific Reports



Article Number





Springer Nature



Rights Statement

This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit © The Author(s) 2021

Usage metrics

    Journal Articles



    Ref. manager