Water layer and radiation damage effects on the orientation recovery of 
proteins in single-particle imaging at an X-ray free-electron laser

E, J.; Stransky, M.; Shen, Z.; Jurek, Z.; Fortmann‑Grote, C.; Bean, R.; Santra, R.; Ziaja, B.; Mancus, A. P.

doi:10.1038/s41598-023-43298-1

Water layer and radiation damage effects on the orientation recovery of proteins in single-particle imaging at an X-ray free-electron laser

E, J., Stransky, M., Shen, Z., Jurek, Z., Fortmann‑Grote, C., Bean, R., Santra, R., Ziaja, B., & Mancus, A. P. (2023). Water layer and radiation damage effects on the orientation recovery of proteins in single-particle imaging at an X-ray free-electron laser. Scientific Reports, 13(1):. doi:10.1038/s41598-023-43298-1.

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アイテムのパーマリンク: https://hdl.handle.net/21.11116/0000-000D-C2BF-1 版のパーマリンク: https://hdl.handle.net/21.11116/0000-000D-C2C0-E

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作成者:
E, J.¹, 著者
Stransky, M.^{1, 2}, 著者
Shen, Z.^{3, 4}, 著者
Jurek, Z.⁴, 著者
Fortmann‑Grote, C.¹, 著者
Bean, R.¹, 著者
Santra, R.^{4, 5, 6}, 著者
Ziaja, B.^{2, 4}, 著者
Mancus, A. P.^{1, 7, 8}, 著者

所属:
1European XFEL, ou_persistent22
2Institute of Nuclear Physics, Polish Academy of Sciences, ou_persistent22
3Computational Nanoscale Imaging, Condensed Matter Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_3012829
4Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, ou_persistent22
5The Hamburg Centre for Ultrafast Imaging, ou_persistent22
6Department of Physics, Universität Hamburg, ou_persistent22
7Diamond Light Source, Harwell Science and Innovation Campus, Didcot, Oxfordshire, ou_persistent22
8Department of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, ou_persistent22

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要旨: The noise caused by sample heterogeneity (including sample solvent) has been identified as one of the determinant factors for a successful X-ray single-particle imaging experiment. It influences both the radiation damage process that occurs during illumination as well as the scattering patterns captured by the detector. Here, we investigate the impact of water layer thickness and radiation damage on orientation recovery from diffraction patterns of the nitrogenase iron protein. Orientation recovery is a critical step for single-particle imaging. It enables to sort a set of diffraction patterns scattered by identical particles placed at unknown orientations and assemble them into a 3D reciprocal space volume. The recovery quality is characterized by a “disconcurrence” metric. Our results show that while a water layer mitigates protein damage, the noise generated by the scattering from it can introduce challenges for orientation recovery and is anticipated to cause problems in the phase retrieval process to extract the desired protein structure. Compared to these disadvantageous effects due to the thick water layer, the effects of radiation damage on the orientation recovery are relatively small. Therefore, minimizing the amount of residual sample solvent should be considered a crucial step in improving the fidelity and resolution of X-ray single-particle imaging experiments.

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言語: eng - English

日付: 投稿: 2023-05-23受理: 2023-09-21オンライン出版: 2023-09-29

出版の状態: オンラインで出版済み

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識別子（DOI, ISBNなど）: DOI: 10.1038/s41598-023-43298-1

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Grant ID : 823852

Funding program : Horizon 2020 (H2020)

Funding organization : European Commission (EC)

Project name : This work is funded by the European Union’s Horizon 2020 research and innovation programme under the grant agreement No. 823852 and an R & D grant of the European XFEL. A.P.M. and B.Z. gratefully acknowledge the funding received from the R & D grant provided by the European XFEL, with the contribution of IFJ PAN in Krakow. A.P.M and J. E thank Dr. Kartik Ayyer for insightful discussions on orientation recovery and Dr. Susanne Fangohr for proofreading the manuscript. M.S. is on leave from the Institute of Physics, Czech Academy of Sciences, Na Slovance 2, 182 21 Prague 8, Czech Republic.

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出版物名: Scientific Reports

省略形 : Sci. Rep.

種別: 学術雑誌

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出版社, 出版地: London, UK : Nature Publishing Group

ページ: - 巻号: 13 (1) 通巻号: 16359 開始・終了ページ: - 識別子（ISBN, ISSN, DOIなど）: ISSN: 2045-2322
CoNE: https://pure.mpg.de/cone/journals/resource/2045-2322

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