%0 Journal Article
%A Kierspel, Thomas
%A Kadek, Alan
%A Barran, Perdita
%A Bellina, Bruno
%A Bijedic, Adi
%A Brodmerkel, Maxim N.
%A Commandeur, Jan
%A Caleman, Carl
%A Damjanovic, Tomislav
%A Dawod, Ibrahim
%A De Santis, Emiliano
%A Lekkas, Alexandros
%A Lorenzen, Kristina
%A Morillo, Luis López
%A Mandl, Thomas
%A Marklund, Erik G.
%A Papanastasiou, Dimitris
%A Ramakers, Lennart A. I.
%A Schweikhard, Lutz
%A Simke, Florian
%A Sinelnikova, Anna
%A Smyrnakis, Athanasios
%A Timneanu, Nicusor
%A Uetrecht, Charlotte
%T Coherent diffractive imaging of proteins and viral capsids: simulating MS SPIDOC
%J Analytical and bioanalytical chemistry
%V 415
%N 18
%@ 1618-2642
%C Heidelberg
%I Springer
%M PUBDB-2023-05544
%P 4209 - 4220
%D 2023
%Z 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
%X 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<sup>−1</sup>) 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%$ pmid:37014373
%U <Go to ISI:>//WOS:000963181300001
%R 10.1007/s00216-023-04658-y
%U https://bib-pubdb1.desy.de/record/593878