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BETA
Andreasson, Jakob
Alternative names
Publications (10 of 25) Show all publications
Naumova, M., Khakhulin, D., Rebarz, M., Rohrmueller, M., Dicke, B., Biednov, M., . . . Ruebhausen, M. (2018). Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(I)-disulfide complex. Physical Chemistry, Chemical Physics - PCCP, 20(9), 6274-6286
Open this publication in new window or tab >>Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(I)-disulfide complex
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2018 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 9, p. 6274-6286Article in journal (Refereed) Published
Abstract [en]

The structural dynamics of charge-transfer states of nitrogen-ligated copper complexes has been extensively investigated in recent years following the development of pump-probe X-ray techniques. In this study we extend this approach towards copper complexes with sulfur coordination and investigate the influence of charge transfer states on the structure of a dicopper(I) complex with coordination by bridging disulfide ligands and additionally tetramethylguanidine units [CuI2(NSSN)(2)](2+). In order to directly observe and refine the photoinduced structural changes in the solvated complex we applied picosecond pump-probe X-ray absorption spectroscopy (XAS) and wide-angle X-ray scattering (WAXS). Additionally, the ultrafast evolution of the electronic excited states was monitored by femtosecond transient absorption spectroscopy in the UV-Vis probe range. DFT calculations were used to predict molecular geometries and electronic structures of the ground and metal-to-ligand charge transfer states with singlet and triplet spin multiplicities, i.e. S-0, (MLCT)-M-1 and (MLCT)-M-3, respectively. Combining these techniques we elucidate the electronic and structural dynamics of the solvated complex upon photoexcitation to the MLCT states. In particular, femtosecond optical transient spectroscopy reveals three distinct timescales of 650 fs, 10 ps and 4100 ps, which were assigned as internal conversion to the ground state (Sn -> S-0), intersystem crossing (MLCT)-M-1 -> (MLCT)-M-3, and subsequent relaxation of the triplet to the ground state, respectively. Experimental data collected using both X-ray techniques are in agreement with the DFT-predicted structure for the triplet state, where coordination bond lengths change and one of the S-S bridges is cleaved, causing the movement of two halves of the molecule relative to each other. Extended X-ray absorption fine structure spectroscopy resolves changes in Cu-ligand bond lengths with precision on the order of 0.01 angstrom, whereas WAXS is sensitive to changes in the global shape related to relative movement of parts of the molecule. The results presented herein widen the knowledge on the electronic and structural dynamics of photoexcited copper-sulfur complexes and demonstrate the potential of combining the pump-probe X-ray absorption and scattering for studies on photoinduced structural dynamics in copper-based coordination complexes.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2018
National Category
Physical Chemistry
Identifiers
urn:nbn:se:uu:diva-352728 (URN)10.1039/c7cp04880g (DOI)000429280100027 ()29431759 (PubMedID)
Funder
European Regional Development Fund (ERDF), CZ.02.1.01/0.0/0.0/15_008/0000162 CZ.02.1.01/0.0/0.0/15_003/0000447
Available from: 2018-06-07 Created: 2018-06-07 Last updated: 2018-06-07Bibliographically approved
Dicke, B., Hoffmann, A., Stanek, J., Rampp, M. S., Grimm-Lebsanft, B., Biebl, F., . . . Herres-Pawlis, S. (2018). Transferring the entatic-state principle to copper photochemistry. Nature Chemistry, 10(3), 355-362
Open this publication in new window or tab >>Transferring the entatic-state principle to copper photochemistry
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2018 (English)In: Nature Chemistry, ISSN 1755-4330, E-ISSN 1755-4349, Vol. 10, no 3, p. 355-362Article in journal (Refereed) Published
Abstract [en]

The entatic state denotes a distorted coordination geometry of a complex from its typical arrangement that generates an improvement to its function. The entatic-state principle has been observed to apply to copper electron-transfer proteins and it results in a lowering of the reorganization energy of the electron-transfer process. It is thus crucial for a multitude of biochemical processes, but its importance to photoactive complexes is unexplored. Here we study a copper complex-with a specifically designed constraining ligand geometry-that exhibits metal-to-ligand charge-transfer state lifetimes that are very short. The guanidine-quinoline ligand used here acts on the bis(chelated) copper(I) centre, allowing only small structural changes after photoexcitation that result in very fast structural dynamics. The data were collected using a multimethod approach that featured time-resolved ultraviolet-visible, infrared and X-ray absorption and optical emission spectroscopy. Through supporting density functional calculations, we deliver a detailed picture of the structural dynamics in the picosecond-to-nanosecond time range.

Place, publisher, year, edition, pages
NATURE PUBLISHING GROUP, 2018
National Category
Physical Chemistry
Identifiers
urn:nbn:se:uu:diva-348833 (URN)10.1038/NCHEM.2916 (DOI)000425589000018 ()29461525 (PubMedID)
Available from: 2018-04-23 Created: 2018-04-23 Last updated: 2018-04-23Bibliographically approved
Daurer, B. J., Okamoto, K., Bielecki, J., Maia, F. R. N., Mühlig, K., Seibert, M. M., . . . Larsson, D. S. D. (2017). Experimental strategies for imaging bioparticles with femtosecond hard X-ray pulses. IUCrJ, 4, 251-262
Open this publication in new window or tab >>Experimental strategies for imaging bioparticles with femtosecond hard X-ray pulses
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2017 (English)In: IUCrJ, ISSN 0972-6918, E-ISSN 2052-2525, Vol. 4, p. 251-262Article in journal (Refereed) Published
National Category
Biophysics
Identifiers
urn:nbn:se:uu:diva-323439 (URN)10.1107/S2052252517003591 (DOI)000400460500008 ()28512572 (PubMedID)
Projects
eSSENCE
Available from: 2017-04-07 Created: 2017-11-14 Last updated: 2018-04-26Bibliographically approved
Jönsson, H. O., Caleman, C., Andreasson, J. & Timneanu, N. (2017). Hit detection in serial femtosecond crystallography using X-ray spectroscopy of plasma emission. IUCrJ, 4(6), 778-784
Open this publication in new window or tab >>Hit detection in serial femtosecond crystallography using X-ray spectroscopy of plasma emission
2017 (English)In: IUCrJ, ISSN 0972-6918, E-ISSN 2052-2525, Vol. 4, no 6, p. 778-784Article in journal (Refereed) Published
Abstract [en]

Serial femtosecond crystallography is an emerging and promising method for determining protein structures, making use of the ultrafast and bright X-ray pulses from X-ray free-electron lasers. The upcoming X-ray laser sources will produce well above 1000pulses per second and will pose a new challenge: how to quickly determine successful crystal hits and avoid a high-rate data deluge. Proposed here is a hit-finding scheme based on detecting photons from plasma emission after the sample has been intercepted by the X-ray laser. Plasma emission spectra are simulated for systems exposed to high-intensity femtosecond pulses, for both protein crystals and the liquid carrier systems that are used for sample delivery. The thermal radiation from the glowing plasma gives a strong background in the XUV region that depends on the intensity of the pulse, around the emission lines from light elements (carbon, nitrogen, oxygen). Sample hits can be reliably distinguished from the carrier liquid based on the characteristic emission lines from heavier elements present only in the sample, such as sulfur. For buffer systems with sulfur present, selenomethionine substitution is suggested, where the selenium emission lines could be used both as an indication of a hit and as an aid in phasing and structural reconstruction of the protein.

Keywords
hit detection, plasma emission spectra, serial femtosecond crystallography, protein structure
National Category
Biophysics
Research subject
Physics with specialization in Biophysics
Identifiers
urn:nbn:se:uu:diva-331934 (URN)10.1107/S2052252517014154 (DOI)000414266200011 ()29123680 (PubMedID)
Funder
Swedish Research CouncilSwedish National Infrastructure for Computing (SNIC), 2016-7-61Swedish Foundation for Strategic Research The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)ÅForsk (Ångpanneföreningen's Foundation for Research and Development)
Available from: 2017-10-25 Created: 2017-10-25 Last updated: 2018-02-05Bibliographically approved
Espinoza, S., Neuber, G., Brooks, C. D., Besner, B., Hashemi, M., Ruebhausen, M. & Andreasson, J. (2017). User oriented end-station on VUV pump-probe magneto-optical ellipsometry at ELI beamlines. Applied Surface Science, 421(Part B), 378-382
Open this publication in new window or tab >>User oriented end-station on VUV pump-probe magneto-optical ellipsometry at ELI beamlines
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2017 (English)In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 421, no Part B, p. 378-382Article in journal (Refereed) Published
Abstract [en]

A state of the art ellipsometer for user operations is being implemented at ELI Beamlines in Prague, Czech Republic. It combines three of the most promising and exotic forms of ellipsometry: VUV, pump-probe and magneto-optical ellipsometry. This new ellipsometer covers a spectral operational range from the NIR up to the VUV, with high through-put between 1 and 40 eV. The ellipsometer also allows measurements of magneto-optical spectra with a 1 kHz switchable magnetic field of up to 1.5 T across the sample combining ellipsometry and Kerr spectroscopy measurements in an unprecedented spectral range. This form of generalized ellipsometry enables users to address diagonal and off-diagonal components of the dielectric tensor within one measurement. Pump-probe measurements enable users to study the dynamic behaviour of the dielectric tensor in order to resolve the time-domain phenomena in the femto to 100 ns range.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV, 2017
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-335118 (URN)10.1016/j.apsusc.2017.02.005 (DOI)000408756700019 ()
Available from: 2017-12-01 Created: 2017-12-01 Last updated: 2017-12-01Bibliographically approved
Hantke, M. F., Hasse, D., Ekeberg, T., John, K., Svenda, M., Loh, D., . . . Maia, F. R. .. (2016). A data set from flash X-ray imaging of carboxysomes. Scientific Data, 3, Article ID 160061.
Open this publication in new window or tab >>A data set from flash X-ray imaging of carboxysomes
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2016 (English)In: Scientific Data, E-ISSN 2052-4463, Vol. 3, article id 160061Article in journal (Refereed) Published
Abstract [en]

Ultra-intense femtosecond X-ray pulses from X-ray lasers permit structural studies on single particles and biomolecules without crystals. We present a large data set on inherently heterogeneous, polyhedral carboxysome particles. Carboxysomes are cell organelles that vary in size and facilitate up to 40% of Earth’s carbon fixation by cyanobacteria and certain proteobacteria. Variation in size hinders crystallization. Carboxysomes appear icosahedral in the electron microscope. A protein shell encapsulates a large number of Rubisco molecules in paracrystalline arrays inside the organelle. We used carboxysomes with a mean diameter of 115±26 nm from Halothiobacillus neapolitanus. A new aerosol sample-injector allowed us to record 70,000 low-noise diffraction patterns in 12 min. Every diffraction pattern is a unique structure measurement and high-throughput imaging allows sampling the space of structural variability. The different structures can be separated and phased directly from the diffraction data and open a way for accurate, high-throughput studies on structures and structural heterogeneity in biology and elsewhere.

National Category
Biophysics
Identifiers
urn:nbn:se:uu:diva-300202 (URN)10.1038/sdata.2016.61 (DOI)000390225400006 ()
Note

Data Descriptor

Available from: 2016-08-05 Created: 2016-08-05 Last updated: 2017-11-28Bibliographically approved
Krikunova, M., Timneanu, N. & Andreasson, J. (2016). Atomic and molecular systems under intense X-ray radiation (86ed.). In: Ultrafast Dynamics Driven by Intense Light Pulses: From Atoms to Solids, from Lasers to Intense X-rays (pp. 319-339). Switzerland: Springer, 86
Open this publication in new window or tab >>Atomic and molecular systems under intense X-ray radiation
2016 (English)In: Ultrafast Dynamics Driven by Intense Light Pulses: From Atoms to Solids, from Lasers to Intense X-rays, Switzerland: Springer, 2016, 86, Vol. 86, p. 319-339Chapter in book (Other academic)
Abstract [en]

The review covers recent progress in the development of X-ray pulse metrology essential for experiments at Free Electron Lasers. The scientific section is focused on time-resolved studies of ionization dynamics of atoms, molecules and (bio-)nanoparticles. We discuss the role of ionization dynamics for high resolution imaging of bio-and bio-like nanoparticles and illustrate the potential for multidirectional imaging of unique non-reproducible samples.

Place, publisher, year, edition, pages
Switzerland: Springer, 2016 Edition: 86
National Category
Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:uu:diva-283182 (URN)10.1007/978-3-319-20173-3_13 (DOI)000376972300014 ()2-s2.0-84955646910 (Scopus ID)9783319201733; 9783319201726 (ISBN)
External cooperation:
Available from: 2016-04-11 Created: 2016-04-11 Last updated: 2016-09-01
Munke, A., Andreasson, J., Aquila, A., Awel, S., Ayyer, K., Barty, A., . . . Zook, J. (2016). Coherent diffraction of single Rice Dwarf virus particles using hard X-rays at the Linac Coherent Light Source. Scientific Data, 3, 160064:1-12, Article ID 160064.
Open this publication in new window or tab >>Coherent diffraction of single Rice Dwarf virus particles using hard X-rays at the Linac Coherent Light Source
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2016 (English)In: Scientific Data, E-ISSN 2052-4463, Vol. 3, p. 160064:1-12, article id 160064Article in journal (Refereed) Published
National Category
Biophysics
Identifiers
urn:nbn:se:uu:diva-300203 (URN)10.1038/sdata.2016.64 (DOI)000390225700001 ()
Projects
eSSENCE
Available from: 2016-08-01 Created: 2016-08-05 Last updated: 2017-11-28Bibliographically approved
van der Schot, G., Svenda, M., Maia, F. R. .., Hantke, M. F., DePonte, D. P., Seibert, M. M., . . . Ekeberg, T. (2016). Open data set of live cyanobacterial cells imaged using an X-ray laser. Scientific Data, 3, Article ID 160058.
Open this publication in new window or tab >>Open data set of live cyanobacterial cells imaged using an X-ray laser
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2016 (English)In: Scientific Data, E-ISSN 2052-4463, Vol. 3, article id 160058Article in journal (Refereed) Published
Abstract [en]

Structural studies on living cells by conventional methods are limited to low resolution because radiation damage kills cells long before the necessary dose for high resolution can be delivered. X-ray free-electron lasers circumvent this problem by outrunning key damage processes with an ultra-short and extremely bright coherent X-ray pulse. Diffraction-before-destruction experiments provide high-resolution data from cells that are alive when the femtosecond X-ray pulse traverses the sample. This paper presents two data sets from micron-sized cyanobacteria obtained at the Linac Coherent Light Source, containing a total of 199,000 diffraction patterns. Utilizing this type of diffraction data will require the development of new analysis methods and algorithms for studying structure and structural variability in large populations of cells and to create abstract models. Such studies will allow us to understand living cells and populations of cells in new ways. New X-ray lasers, like the European XFEL, will produce billions of pulses per day, and could open new areas in structural sciences.

National Category
Biophysics
Identifiers
urn:nbn:se:uu:diva-300201 (URN)10.1038/sdata.2016.58 (DOI)000390225400003 ()
Note

Data Descriptor

Available from: 2016-08-05 Created: 2016-08-05 Last updated: 2017-11-28Bibliographically approved
Ekeberg, T., Svenda, M., Seibert, M. M., Abergel, C., Maia, F. R. .., Seltzer, V., . . . Hajdu, J. (2016). Single-shot diffraction data from the Mimivirus particle using an X-ray free-electron laser. Scientific Data, 3, Article ID UNSP 160060.
Open this publication in new window or tab >>Single-shot diffraction data from the Mimivirus particle using an X-ray free-electron laser
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2016 (English)In: Scientific Data, E-ISSN 2052-4463, Vol. 3, article id UNSP 160060Article in journal (Refereed) Published
Abstract [en]

Free-electron lasers (FEL) hold the potential to revolutionize structural biology by producing X-ray pules short enough to outrun radiation damage, thus allowing imaging of biological samples without the limitation from radiation damage. Thus, a major part of the scientific case for the first FELs was three-dimensional (3D) reconstruction of non-crystalline biological objects. In a recent publication we demonstrated the first 3D reconstruction of a biological object from an X-ray FEL using this technique. The sample was the giant Mimivirus, which is one of the largest known viruses with a diameter of 450 nm. Here we present the dataset used for this successful reconstruction. Data-analysis methods for single-particle imaging at FELs are undergoing heavy development but data collection relies on very limited time available through a highly competitive proposal process. This dataset provides experimental data to the entire community and could boost algorithm development and provide a benchmark dataset for new algorithms.

National Category
Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:uu:diva-314814 (URN)10.1038/sdata.2016.60 (DOI)000390225400005 ()
Funder
Swedish Research CouncilKnut and Alice Wallenberg FoundationEU, European Research CouncilStiftelsen Olle Engkvist Byggmästare
Available from: 2017-02-07 Created: 2017-02-06 Last updated: 2017-11-29Bibliographically approved
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