Coherent diffractive imaging of proteins and viral capsids: simulating MS SPIDOC.
Modeling
Native MS
Protein complex structure
SPI
Simulation
Viral particles
X-ray
Journal
Analytical and bioanalytical chemistry
ISSN: 1618-2650
Titre abrégé: Anal Bioanal Chem
Pays: Germany
ID NLM: 101134327
Informations de publication
Date de publication:
Jul 2023
Jul 2023
Historique:
received:
01
12
2022
accepted:
16
03
2023
revised:
21
02
2023
medline:
10
7
2023
pubmed:
5
4
2023
entrez:
4
4
2023
Statut:
ppublish
Résumé
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
Identifiants
pubmed: 37014373
doi: 10.1007/s00216-023-04658-y
pii: 10.1007/s00216-023-04658-y
pmc: PMC10329076
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
4209-4220Subventions
Organisme : Vetenskapsrådet
ID : 2018-00740
Organisme : Vetenskapsrådet
ID : 2020-04825
Organisme : Vetenskapsrådet
ID : 2021-05988 SAXFELS
Organisme : H2020 Future and Emerging Technologies
ID : 801406
Organisme : Bundesministerium für Bildung und Forschung
ID : 05K2016 Visavix
Organisme : Bundesministerium für Bildung und Forschung
ID : 05K2022 SAXFELS
Informations de copyright
© 2023. The Author(s).
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