Journal Article

PUBDB-2024-01638

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Computational study of diffraction image formation from XFEL irradiated single ribosome molecule

Stransky, M. (Corresponding author)CFEL*Extern*XFEL.EU*DESY* ; E, J.XFEL.EU* ; Jurek, Z.CFEL*DESY* ; Santra, R.CFEL*XFEL.EU*DESY* ; Bean, R.XFEL.EU* ; Ziaja, B.CFEL*XFEL.EU*DESY* ; Mancuso, A. (Corresponding author)Extern*XFEL.EU*

2024
Macmillan Publishers Limited, part of Springer Nature [London]

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Please use a persistent id in citations: doi:10.1038/s41598-024-61314-w  doi:10.3204/PUBDB-2024-01638

Abstract: Single particle imaging at atomic resolution is perhaps one of the most desired goals for ultrafast X-ray science with X-rayFree-Electron Lasers. Such a capability would create great opportunity within the biological sciences, as high-resolutionstructural information of biosamples that may not crystallize is essential for many research areas therein. In this paper, we reporton a comprehensive computational study of diffraction image formation during single particle imaging of a macromolecule,containing over one hundred thousand non-hydrogen atoms. For this study, we use a dedicated simulation framework, SIMEX,available at the European XFEL facility. Our results demonstrate the full feasibility of computational single-particle imagingstudies for biological samples of realistic size. This finding is important as it shows that the SIMEX platform can be usedfor simulations to inform relevant single-particle-imaging experiments and help to establish optimal parameters for theseexperiments. This will enable more focused and more efficient single-particle-imaging experiments at XFEL facilities, makingthe best use of the resource-intensive XFEL operation.

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Contributing Institute(s):

1. Gruppe CFEL-XM (FS-CFEL-XM)
2. CFEL-Theory (FS-CFEL-3)
3. SPB/SFX (XFEL_E1_SPB/SFX)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)

Experiment(s):

1. SPB: Single Particles, clusters & Biomolecules (SASE1)

Appears in the scientific report 2024

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