TimGruene.jpg

Dr. Tim Grüne

Scientist
Laboratory for Catalysis and Sustainable Chemistry
Paul Scherrer Institute
OSUA/204
5232 Villigen PSI
Switzerland

Telephone: +41 56 310 5297
E-mail: tim.gruene@psi.ch

Research Interest

  • X-ray and electron crystallography
  • Improvement of data collection and data processing protocols
  • Backtracing from diffraction data to improve diffractometer hardware


Curriculum Vitae

Single Crystal 3D Electron Diffraction

Electron diffraction is a fascinating alternative to X-ray diffraction in cases where only nanocrytsals are available. I have solved single crystal structures of organic and inorganic compounds from microcrystalline powder. Structural chemistry is routinely based on the (shutterless) rotation method: the sample rotates in the radiation beam about one rotation axis while individual diffraction frames are recorded at high frequency. This delivers three-dimensional information about the spot intensities. We mainly use the EIGER Detector from DECTRIS Ltd. It has ideal properties not only for X-ray, but also for electron diffraction. While not a new technique per se (For material scientists and inorganic compounds, see e.g. Zou, Hovmoeller, Oleynikov: "Electron Crystallography", Oxford University Press, 2011; for organic compounds, see e.g. Dorset: "Structural Electron Crystallography", Plenum Press, 1995; for biological macromolecules, see e.g. Glaeser, Downing, DeRosier, and Chiu: "Electron Crystallography of Biological Macromolecules", Oxford University Press, 2007), the combination with sensitive, low noise detectors has enabled the combination of electron diffraction with the rotation method (Kolb et al., Ultramicroscopy (2007), 107, 507-513; Wan et al., J. Appl. Cryst. (2013), 46, 1863-1873).

Recently I created the prototype of an electron diffractometer for structural chemistry. The EIGER X 1M was the key hardware component. The key method component was the proper and reliable delivery of the experimental parameters from the electron microscope. This put us in the position to solve structures from submicron crystals within a couple of hours - including sample preparation, data collection, and data processing.

In addition to determining crystal structures, electron diffraction can be used to pre-assess samples for the SwissFEL. When "static" structure determination is carried out by electron diffraction, Free Electron Lasers like SwissFEL or XFEL can offer more beam time e.g. for time-resolved studies..

Talks and Presentations

Teaching Courses

Publications

Selected Publications

  1. T Gruene, T Li, E van Genderen, AB Pinar, JA van Bokhoven : Characterization at the level of individual crystals: single crystal MFI type zeolite grains ChemEurJ (2017), accepted , DOI: 10.1002/chem.201704213
  2. J Luebben & T Gruene: New Method to compute Rcomplete enables Maximum Likelihood Refinement for Small Data Sets PNAS (2015), 112, 8999-9003 DOI: 10.1073/pnas.1502136112
  3. DA Köpfer, C Sing, T Gruene, GM Sheldrick, U Zacharieae, BL de Groot, Ion Permeation in K+ Channels Occurs by Direct Coulomb Knock-On Science (2014) 346, 352-355 DOI:10.1126/science.1254840

PSI Publications

2018

  • Electron crystallography with the EIGER detector Tinti G, Fröjdh E, van Genderen E, Gruene T, Schmitt B, de Winter MDA, Weckhuysen BM, Abrahams J
    IUCRJ 5, 190 (2018).
    DOI: 10.1107/S2052252518000945
  • Frontispiece: Characterization at the Level of Individual Crystals: Single-Crystal MFI Type Zeolite Grains Gruene T, Li T, van Genderen E, Pinar Ana B, van Bokhoven JA
    CHEMISTRY - A EUROPEAN JOURNAL 24, 2384 (2018).
    DOI: 10.1002/chem.201881065

2017

  • Characterization at the level of individual crystals: single crystal MFI type zeolite grains Gruene T, Li T, van Genderen E, Pinar AB, van Bokhoven JA
    CHEMISTRY - A EUROPEAN JOURNAL 24, 2384 (2017).
    DOI: 10.1002/chem.201704213
  • Protein structure determination by electron diffraction using a single three-dimensional nanocrystal Clabbers MTB, van Genderen E, Wan W, Wiegers EL, Gruene T, Abrahams JP
    Acta Crystallographica Section D Structural Biology 73, 738 (2017).
    DOI: 10.1107/S2059798317010348

2016

  • Ab initio structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector van Genderen E, Clabbers MTB, Das PP, Stewart A, Nederlof I, Barentsen KC, Portillo Q, Pannu NS, Nicolopoulos S, Gruene T, Abrahams JP
    Acta Crystallographica Section A Foundations and Advances 72, 236 (2016).
    DOI: 10.1107/S2053273315022500
  • Modern X-ray analysis on single crystals - a practical guide Gruene T
    Crystallography Reviews 22, 287 (2016).
    DOI: 10.1080/0889311X.2016.1237508

Prior Publications

Please see the following PDF for a full list of publications, or visit my former web site for a complete list of publications prior to my work at PSI.

Computer Programs

1 The program tif2cbf converts TIFF files to CBF format for processing with e.g. XDS. Note that the header of the CBF file contains no meaningful information. XDS ignores the header, but e.g. DIALS and pipeleines like xia2 or autoproc will most likely get confused. A description of the program can be found on the XDS Wiki The program is available as