Logo: to the web site of Uppsala University

uu.sePublications from Uppsala University
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Coherent diffractive imaging of proteins and viral capsids: simulating MS SPIDOC
Show others and affiliations
2023 (English)In: Analytical and Bioanalytical Chemistry, ISSN 1618-2642, E-ISSN 1618-2650, Vol. 415, no 18 SI, p. 4209-4220Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Springer Nature, 2023. Vol. 415, no 18 SI, p. 4209-4220
Keywords [en]
SPI, X-ray, Native MS, Protein complex structure, Viral particles, Simulation, Modeling
National Category
Biophysics
Identifiers
URN: urn:nbn:se:uu:diva-500359DOI: 10.1007/s00216-023-04658-yISI: 000963181300001PubMedID: 37014373OAI: oai:DiVA.org:uu-500359DiVA, id: diva2:1750920
Funder
Swedish Research Council, 2018-00740Swedish Research Council, 2020-04825EU, Horizon 2020, 801406Available from: 2023-04-14 Created: 2023-04-14 Last updated: 2024-01-26Bibliographically approved

Open Access in DiVA

fulltext(2487 kB)171 downloads
File information
File name FULLTEXT01.pdfFile size 2487 kBChecksum SHA-512
657efbc5ae67021402d3fc76ce0b66da2d46d125f2d76b4d83f51b7e39976abbf911ce43019c6f8ade805680ebdf1aa7b003b67f3ff89c39a48ed6b810d192ef
Type fulltextMimetype application/pdf

Other links

Publisher's full textPubMed

Authority records

Brodmerkel, Maxim N.Caleman, CarlDawod, IbrahimDe Santis, EmilianoMandl, ThomasMarklund, Erik G.Sinelnikova, AnnaTimneanu, Nicusor

Search in DiVA

By author/editor
Brodmerkel, Maxim N.Caleman, CarlDawod, IbrahimDe Santis, EmilianoMandl, ThomasMarklund, Erik G.Sinelnikova, AnnaTimneanu, NicusorUetrecht, Charlotte
By organisation
Department of Physics and AstronomyBiochemistryChemical and Bio-Molecular PhysicsMaterials Theory
In the same journal
Analytical and Bioanalytical Chemistry
Biophysics

Search outside of DiVA

GoogleGoogle Scholar
Total: 171 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 156 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf