TY  - JOUR
AU  - Kierspel, Thomas
AU  - Kadek, Alan
AU  - Barran, Perdita
AU  - Bellina, Bruno
AU  - Bijedic, Adi
AU  - Brodmerkel, Maxim N.
AU  - Commandeur, Jan
AU  - Caleman, Carl
AU  - Damjanovic, Tomislav
AU  - Dawod, Ibrahim
AU  - De Santis, Emiliano
AU  - Lekkas, Alexandros
AU  - Lorenzen, Kristina
AU  - Morillo, Luis López
AU  - Mandl, Thomas
AU  - Marklund, Erik G.
AU  - Papanastasiou, Dimitris
AU  - Ramakers, Lennart A. I.
AU  - Schweikhard, Lutz
AU  - Simke, Florian
AU  - Sinelnikova, Anna
AU  - Smyrnakis, Athanasios
AU  - Timneanu, Nicusor
AU  - Uetrecht, Charlotte
TI  - Coherent diffractive imaging of proteins and viral capsids: simulating MS SPIDOC
JO  - Analytical and bioanalytical chemistry
VL  - 415
IS  - 18
SN  - 1618-2642
CY  - Heidelberg
PB  - Springer
M1  - PUBDB-2023-05544
SP  - 4209 - 4220
PY  - 2023
N1  - 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
AB  - 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.
LB  - PUB:(DE-HGF)16
C6  - pmid:37014373
UR  - <Go to ISI:>//WOS:000963181300001
DO  - DOI:10.1007/s00216-023-04658-y
UR  - https://bib-pubdb1.desy.de/record/593878
ER  -