Thomas Kierspel, Alan Kadek, Perdita Barran, Bruno Bellina, Adi Bijedic, Maxim N. Brodmerkel, Jan Commandeur, Carl Caleman, Tomislav Damjanovic, Ibrahim Dawod, Emiliano De Santis, Alexandros Lekkas, Kristina Lorenzen, Luis López Morillo, Thomas Mandl, Erik G. Marklund, Dimitris Papanastasiou, Lennart A. I. Ramakers, Lutz Schweikhard, Florian Simke, Anna Sinelnikova, Athanasios Smyrnakis, Nicusor Timneanu, Charlotte Uetrecht
- 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.
MetadatenAuthor: | Thomas Kierspel, Alan Kadek, Perdita Barran, Bruno Bellina, Adi Bijedic, Maxim N. Brodmerkel, Jan Commandeur, Carl Caleman, Tomislav Damjanovic, Ibrahim Dawod, Emiliano De Santis, Alexandros Lekkas, Kristina Lorenzen, Luis López Morillo, Thomas Mandl, Erik G. Marklund, Dimitris Papanastasiou, Lennart A. I. Ramakers, Lutz Schweikhard, Florian Simke, Anna Sinelnikova, Athanasios Smyrnakis, Nicusor Timneanu, Charlotte Uetrecht |
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DOI: | https://doi.org/https://doi.org/10.1007/s00216-023-04658-y |
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Parent Title (English): | Analytical and Bioanalytical Chemistry |
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Document Type: | Article |
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Language: | English |
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Completed Date: | 2023/04/04 |
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Responsibility for metadata: | Fachhochschule Technikum Wien |
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Release Date: | 2023/11/09 |
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GND Keyword: | Native MS; Protein complex structure; SPI; Simulation; X-ray |
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Volume: | 2023 |
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Issue: | 415 |
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Pagenumber: | 12 |
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First Page: | 4209 |
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Last Page: | 4220 |
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Publish on Website: | 1 |
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Open Access: | 1 |
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Reviewed: | 0 |
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Department: | Department Computer Science |
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Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 53 Physik |
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| 5 Naturwissenschaften und Mathematik / 57 Biowissenschaften; Biologie |
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| 0 Informatik, Informationswissenschaft, allgemeine Werke / 00 Informatik, Wissen, Systeme / 004 Datenverarbeitung; Informatik |
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Research Focus: | Tissue Engineering & Molecular Life Science Technologies |
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Projects: | Import |
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Studienjahr: | 2022/2023 |
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Licence (German): | Creative Commons - CC BY - Namensnennung 4.0 International |
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