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Mass Spectrometry for Single Particle Imaging of Dipole Oriented protein Complexes


Stability range and charge distribution of electrosprayed ions

MD simulations and pilot studies will be performed.

Instrumental settings for structural integrity

IM, action-FRET and UVPD in comparison to available solution phase data and structures will be used to confirm structural integrity of protein complexes in the gas phase.

Dissemination and Exploitation plan

The HPI is going to outline a dissemination and exploitation plan which will be updated on a regular basis as the project proceeds.

X-MS-I prototype design for integration

The X-MS-I prototype for European XFEL will include the aerolens, digital ion trap, IM and orientation device. Ions will follow a linear trajectory. A short ToF with VMI detector will be added behind the interaction region to allow for offline system testing, online quality control of the samples and monitoring mass selectivity of ions that have not been hit by the laser pulse.

Requirements from simulations for SPI experiments

Methods for integrating actionFRET and IM data with MD simulations have been successfully developed so that now the necessary requirements for performing the actual experiments can be documented

Evaluation of component tests

Methods for ion gating acceleration and trapping of high mass ions at intermediate pressure in the hybrid RF ion guide of the aerolens will be tested to enhance desolvation while maintaining structural integrity of the proteins under investigation

Software pipeline for device modelling

The aerolens, digital ion trap and IM cell will be characterised for large ions using ion optical modelling prior to manufacturing. Required pressures, theoretical performance for trapping, mass selection and combination with IM device have to be defined to inform benchmarking in WP4. This will culminate in a software pipeline for simulation, testing, evaluation and implementation of instrumentation.

Public and internal web services, logo

The European XFEL-partner is going to establishing a cooperative internet working platform at the start of the project to facilitate communication, spreading of knowledge, internal publication of results and reports.

Data management plan

The HPI is going to generate a data management plan which meets the needs of the project and participating partners and this document will be updated on a regular basis as the work proceeds.


Structural Heterogeneity in Single Particle Imaging Using X-ray Lasers

Author(s): Thomas Mandl, Christofer Östlin, Ibrahim E. Dawod, Maxim N. Brodmerkel, Erik G. Marklund, Andrew V. Martin, Nicusor Timneanu, Carl Caleman
Published in: The Journal of Physical Chemistry Letters, 11/15, 2020, Page(s) 6077-6083, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.0c01144

In a flash of light: X-ray free electron lasers meet native mass spectrometry

Author(s): Alan Kadek, Kristina Lorenzen, Charlotte Uetrecht
Published in: Drug Discovery Today: Technologies, 2021, ISSN 1740-6749
Publisher: Elsevier BV
DOI: 10.1016/j.ddtec.2021.07.001

Reproducibility in the unfolding process of protein induced by an external electric field

Author(s): Anna Sinelnikova, Thomas Mandl, Christofer Östlin, Oscar Grånäs, Maxim N. Brodmerkel, Erik G. Marklund, Carl Caleman
Published in: Chemical Science, 12/6, 2021, Page(s) 2030-2038, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0sc06008a

Simulations of a digital ion filter and a digital ion trap for heavy biomolecules

Author(s): Florian Simke, Paul Fischer, Gerrit Marx, Lutz Schweikhard
Published in: International Journal of Mass Spectrometry, Volume 473, 2022, ISSN 1387-3806
Publisher: Elsevier BV
DOI: 10.1016/j.ijms.2021.116779

Interplay between chromophore binding and domain assembly by the B 12 -dependent photoreceptor protein, CarH

Author(s): Inês S. Camacho, Rachelle Black, Derren J. Heyes, Linus O. Johannissen, Lennart A. I. Ramakers, Bruno Bellina, Perdita E. Barran, Sam Hay, Alex R. Jones
Published in: Chemical Science, 12/24, 2021, Page(s) 8333-8341, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1sc00522g

The XBI BioLab for life science experiments at the European XFEL

Author(s): Huijong Han, Ekaterina Round, Robin Schubert, Yasmin Gül, Jana Makroczyová, Domingo Meza, Philipp Heuser, Martin Aepfelbacher, Imrich Barák, Christian Betzel, Petra Fromme, Inari Kursula, Poul Nissen, Elena Tereschenko, Joachim Schulz, Charlotte Uetrecht, Jozef Ulicný, Matthias Wilmanns, Janos Hajdu, Victor S. Lamzin, Kristina Lorenzen
Published in: Journal of Applied Crystallography, 54/1, 2021, Page(s) 7-21, ISSN 1600-5767
Publisher: IUCr Journals
DOI: 10.1107/s1600576720013989

Characterization of native protein structure with ion mobility mass spectrometry, multiplexed fragmentation strategies and multivariant analysis

Author(s): Rachelle Black, Alexey Barkhanskiy, Lennart A.I. Ramakers, Alina Theisen, Jeffery M. Brown, Bruno Bellina, Drupad K. Trivedi, Perdita E. Barran
Published in: International Journal of Mass Spectrometry, 464, 2021, Page(s) 116588, ISSN 1387-3806
Publisher: Elsevier BV
DOI: 10.1016/j.ijms.2021.116588

Glycan-Induced Protein Dynamics in Human Norovirus P Dimers Depend on Virus Strain and Deamidation Status

Author(s): Jasmin Dülfer, Hao Yan, Maxim N. Brodmerkel, Robert Creutznacher, Alvaro Mallagaray, Thomas Peters, Carl Caleman, Erik G. Marklund, Charlotte Uetrecht
Published in: Molecules, 26/8, 2021, Page(s) 2125, ISSN 1420-3049
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules26082125

Charge Engineering Reveals the Roles of Ionizable Side Chains in Electrospray Ionization Mass Spectrometry

Author(s): Mia L. Abramsson, Cagla Sahin, Jonathan T. S. Hopper, Rui M. M. Branca, Jens Danielsson, Mingming Xu, Shane A. Chandler, Nicklas Österlund, Leopold L. Ilag, Axel Leppert, Joana Costeira-Paulo, Lisa Lang, Kaare Teilum, Arthur Laganowsky, Justin L. P. Benesch, Mikael Oliveberg, Carol V. Robinson, Erik G. Marklund, Timothy M. Allison, Jakob R. Winther, and Michael Landreh
Published in: JACS Au, 2021, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacsau.1c00458

Protein orientation in time-dependent electric fields: orientation before destruction

Author(s): Anna Sinelnikova, Thomas Mandl, Harald Agelii, Oscar Grånäs, Erik G. Marklund, Carl Caleman, Emiliano De Santis
Published in: Biophysical Journal, 120/17, 2021, Page(s) 3709-3717, ISSN 0006-3495
Publisher: Biophysical Society
DOI: 10.1016/j.bpj.2021.07.017

Chapter 10. Photoactivation and Dissociation in Biomolecular Mass Spectrometry

Author(s): Rachelle Black, Perdita E. Barran, Lennart A. I. Ramakers
Published in: Advanced Fragmentation Methods in Biomolecular Mass Spectrometry - Probing Primary and Higher Order Structure with Electrons, Photons and Surfaces, 2020, Page(s) 235-280, ISBN 978-1-83916-104-9
Publisher: Royal Society of Chemistry
DOI: 10.1039/9781839161056-00235

Norovirus Superstar

Author(s): Véro Mischitz
Published in: 2021
Publisher: European XFEL
DOI: 10.22003/