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| 001 | 593878 | ||
| 005 | 20250715173234.0 | ||
| 024 | 7 | _ | |a 10.1007/s00216-023-04658-y |2 doi |
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| 041 | _ | _ | |a English |
| 100 | 1 | _ | |a Kierspel, Thomas |0 P:(DE-H253)PIP1018289 |b 0 |e Corresponding author |
| 245 | _ | _ | |a Coherent diffractive imaging of proteins and viral capsids: simulating MS SPIDOC |
| 260 | _ | _ | |a Heidelberg |c 2023 |b Springer |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
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| 500 | _ | _ | |a 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 |
| 520 | _ | _ | |a 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. |
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| 536 | _ | _ | |a MS SPIDOC - Mass Spectrometry for Single Particle Imaging of Dipole Oriented protein Complexes (801406) |0 G:(EU-Grant)801406 |c 801406 |f H2020-FETOPEN-1-2016-2017 |x 1 |
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| 700 | 1 | _ | |a Kadek, Alan |0 P:(DE-H253)PIP1032252 |b 1 |
| 700 | 1 | _ | |a Barran, Perdita |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Bellina, Bruno |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Bijedic, Adi |0 P:(DE-HGF)0 |b 4 |
| 700 | 1 | _ | |a Brodmerkel, Maxim N. |0 P:(DE-HGF)0 |b 5 |
| 700 | 1 | _ | |a Commandeur, Jan |0 P:(DE-HGF)0 |b 6 |
| 700 | 1 | _ | |a Caleman, Carl |0 P:(DE-H253)PIP1011740 |b 7 |
| 700 | 1 | _ | |a Damjanovic, Tomislav |0 P:(DE-H253)PIP1101212 |b 8 |
| 700 | 1 | _ | |a Dawod, Ibrahim |0 P:(DE-HGF)0 |b 9 |
| 700 | 1 | _ | |a De Santis, Emiliano |0 P:(DE-HGF)0 |b 10 |
| 700 | 1 | _ | |a Lekkas, Alexandros |0 P:(DE-HGF)0 |b 11 |
| 700 | 1 | _ | |a Lorenzen, Kristina |0 P:(DE-H253)PIP1022131 |b 12 |
| 700 | 1 | _ | |a Morillo, Luis López |0 P:(DE-HGF)0 |b 13 |
| 700 | 1 | _ | |a Mandl, Thomas |0 P:(DE-HGF)0 |b 14 |
| 700 | 1 | _ | |a Marklund, Erik G. |0 P:(DE-HGF)0 |b 15 |
| 700 | 1 | _ | |a Papanastasiou, Dimitris |0 P:(DE-HGF)0 |b 16 |
| 700 | 1 | _ | |a Ramakers, Lennart A. I. |0 P:(DE-HGF)0 |b 17 |
| 700 | 1 | _ | |a Schweikhard, Lutz |0 P:(DE-HGF)0 |b 18 |
| 700 | 1 | _ | |a Simke, Florian |0 P:(DE-HGF)0 |b 19 |
| 700 | 1 | _ | |a Sinelnikova, Anna |0 P:(DE-HGF)0 |b 20 |
| 700 | 1 | _ | |a Smyrnakis, Athanasios |0 P:(DE-HGF)0 |b 21 |
| 700 | 1 | _ | |a Timneanu, Nicusor |0 P:(DE-HGF)0 |b 22 |
| 700 | 1 | _ | |a Uetrecht, Charlotte |0 P:(DE-H253)PIP1014042 |b 23 |e Corresponding author |
| 770 | _ | _ | |a Young Investigators in (Bio-)Analytical Chemistry 2023 |
| 773 | _ | _ | |a 10.1007/s00216-023-04658-y |g Vol. 415, no. 18, p. 4209 - 4220 |0 PERI:(DE-600)1459122-4 |n 18 |p 4209 - 4220 |t Analytical and bioanalytical chemistry |v 415 |y 2023 |x 1618-2642 |
| 856 | 4 | _ | |u https://link.springer.com/article/10.1007/s00216-023-04658-y |
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