Journal Article

PUBDB-2023-05544

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Coherent diffractive imaging of proteins and viral capsids: simulating MS SPIDOC

Kierspel, T. (Corresponding author)CSSB*DESY* ; Kadek, A.CSSB*XFEL.EU* ; Barran, P. ; Bellina, B. ; Bijedic, A. ; Brodmerkel, M. N. ; Commandeur, J. ; Caleman, C.CFEL*DESY* ; Damjanovic, T.CSSB*XFEL.EU* ; Dawod, I. ; De Santis, E. ; Lekkas, A. ; Lorenzen, K.XFEL.EU* ; Morillo, L. L.XFEL.EU* ; Mandl, T. ; Marklund, E. G. ; Papanastasiou, D. ; Ramakers, L. A. I. ; Schweikhard, L. ; Simke, F. ; Sinelnikova, A. ; Smyrnakis, A. ; Timneanu, N. ; Uetrecht, C. (Corresponding author)CSSB*

2023
Springer Heidelberg

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Please use a persistent id in citations: doi:10.1007/s00216-023-04658-y  doi:10.3204/PUBDB-2023-05544

Abstract: MS SPIDOC is a novel sample delivery system designed for single (isolated) particle imaging at X-ray Free-Electron Lasers that is adaptable towards most large-scale facility beamlines. Biological samples can range from small proteins to MDa particles. Following nano-electrospray ionization, ionic samples can be m/z-filtered and structurally separated before being oriented at the interaction zone. Here, we present the simulation package developed alongside this prototype. The first part describes how the front-to-end ion trajectory simulations have been conducted. Highlighted is a quadrant lens; a simple but efficient device that steers the ion beam within the vicinity of the strong DC orientation field in the interaction zone to ensure spatial overlap with the X-rays. The second part focuses on protein orientation and discusses its potential with respect to diffractive imaging methods. Last, coherent diffractive imaging of prototypical T = 1 and T = 3 norovirus capsids is shown. We use realistic experimental parameters from the SPB/SFX instrument at the European XFEL to demonstrate that low- resolution diffractive imaging data (q < 0.3 nm$^{−1}$) can be collected with only a few X-ray pulses. Such low-resolution data are sufficient to distinguish between both symmetries of the capsids, allowing to probe low abundant species in a beam if MS SPIDOC is used as sample delivery.

Note: This is an open access article. According to the licence we have to provide the link to the licence and indicate if changes were made. http://creativecommons.org/licenses/by/4.0/, no changes

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Contributing Institute(s):

1. CSSB - Leibniz-Institut für Experimentelle Virologie (LIV) / DESY - Charlotte Uetrecht (CSSB-LIV/DESY-CU)
2. FS-CFEL-1 (Group Leader: Henry Chapman) (CFEL-I)

Research Program(s):

1. 633 - Life Sciences – Building Blocks of Life: Structure and Function (POF4-633) (POF4-633)
2. MS SPIDOC - Mass Spectrometry for Single Particle Imaging of Dipole Oriented protein Complexes (801406) (801406)
3. 05K22PSA - Verbundprojekt 05K2022 - 2021-05988 SAXFELS: Kleinwinkel-Röntgen-Freie-Elektronenlaser-Streuung (BMBF-05K22PSA) (BMBF-05K22PSA)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2023

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Database coverage:
; ; ; BIOSIS Previews ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Web of Science Core Collection

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