List of publications


  1. Main publications
  2. Contributions
  3. Published Datasets
  4. Patents

Main publications

  1. D. G. Waterman, P. B. Klar, T. Gruene, D. Mullick, Y. Song, J. B. Gilchrist, C. D. Owen, W. Wen, I. Biran, L. Houben, N. Regev-Rudzki, R. Dzikowski, N. Marom, L. Palatinus, P. Zhang, L. Leiserowitz, M. Elbaum Cryo-tomography and 3D Electron Diffraction Reveal the Polar Habit and Chiral Structure of the Malaria Pigment Crystal Hemozoin ACS Cent. Sci., 2024, tba 10.1021/acscentsci.4c00162 BibTeX file
  2. T. Gruene Data collection is your last experiment (Letter to the Editor) Acta Crystallogr., 2024, C80, 262-263 10.1107/S2053229624005254 BibTeX file
  3. J. T. C. Wennmacher, S. Mahmoudi, P. Rzepka, S. S. Lee, *T. Gruene, *V. Paunovic, *J. A. van Bokhoven Electron Diffraction Enables the Mapping of Coke in ZSM-5 Micropores Angew. Chem. Int. Ed. 10.1002/anie.202205413 BibTeX file
  4. *T. Gruene, *M. T. B. Clabbers, J. Luebben, J. M. Chin, M. R. Reithofer, F. Stowasser, A. M. Alker CELLOPT: improved unit-cell parameters for electron diffraction data of small-molecule crystals J. Appl. Crystallogr. 10.1107/S160057672200276X BibTeX file
  5. *T. Gruene, *E. Mugnaioli 3D Electron Diffraction for Chemical Analysis: Instrumentation Developments and Innovative Applications Chem. Rev., 2021, 121, 11823--11834 10.1021/acs.chemrev.1c00207 BibTeX file
  6. *T. Gruene, *J. J. Holstein, G. H. Clever, B. Keppler Establishing electron diffraction in chemical crystallography Nat. Rev. Chem., 2021, 5, 660–668 10.1038/s41570-021-00302-4 BibTeX file
  7. E. Fröjdh*, J. T. C. Wennmacher, P. Rzepka, A. Mozzanica, S. Redford, B. Schmitt, B., J. A. van Bokhoven, and T. Gruene* Discrimination of Aluminum from Silicon by Electron Crystallography with the JUNGFRAU Detector, Crystals, 2020, 10, 1148 DOI: 10.1038/s41467-019-11326-2 BibTeX file
  8. J. T. C. Wennmacher, C. Zaubitzer, T. Li, Y. K. Bahk, J. Wang, J. A. van Bokhoven, *Gruene, T 3D-structured supports create complete data sets for electron crystallography Nat. Commun., 2019, 10, 3316 DOI: 10.1038/s41467-019-11326-2 BibTeX file
  9. J. Heidler, R. Pantelic, J.T.T. Wennmacher, C. Zaubitzer, A. Fecteau-Lefebvre, K. N. Goldie, E. Müller, J.J. Holstein, E. van Genderen, S. De Carlo, *Gruene, T Design guidelines for an electron diffractometer for structural chemistry and structural biology Acta Cryst., 2019, D75, 458-466 DOI: 10.1107/S2059798319003942 BibTeX file
  10. *Gruene, T, J. Wennmacher, C. Zaubitzer, J. J. Holstein, J. Heidler, A. Fecteau-Lefebvre, S. De Carlo, E. Müller, K. N. Goldie, I. Regeni, T. Li, G. Santiso-Quinones, G. Steinfeld, S. Handschin, E. van Genderen, J. A. van Bokhoven, G. H. Clever, R. Pantelic Rapid structure determination of microcrystalline molecular compounds using electron diffraction Angew. Chem., Int. Ed., 2018, Vol. 57, 16313--16317 DOI: 10.1002/anie.201811318 BibTeX file
  11. G. Tinti, E. Fröjdh, E. van Genderen, Gruene, T, B. Schmitt, D.A.M. de Winter, B. M. Weckhuysen, J. P. Abrahams Electron Crystallography with the EIGER detector IUCrJ, 2018, Vol. 5, 190-199 DOI: 10.1107/S2052252518000945 BibTeX file
  12. Gruene, T*, Li, T., van Genderen, E, Pinar, AB, van Bokhoven, JA Characterization at the level of individual crystals: single crystal MFI type zeolite grains Chem. Eur. J., 2018, Vol. 27, 2384-2388 DOI: 10.1002/chem.201704213 BibTeX file
  13. Clabbers, MTB, van Genderen, E, Wan, W, Wiegers, EL, Gruene, T, Abrahams, JP Protein structure determination by electron diffraction using a single three-dimensional nanocrystal Acta Cryst., 2017, D73, pp. 738-748 DOI: 10.1107/S2059798317010348 BibTeX file
  14. van Genderen, E., Clabbers, M.T.B., Das, P.P., Stewart, A., Nederlof, I., Barentsen, K.C., Portillo, Q., Pannu, N.S., Nicolopoulos, S., Gruene, T., and Abrahams, J.P. Ab initio structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector Acta Crystallogr., 2016, Vol. A72, 236-242 DOI: 10.1107/S2053273315022500. BibTeX file
    This article has been selected as News Item by the IUCr.
  15. J. Luebben and T. Gruene New Method to compute Rcomplete enables Maximum Likelihood Refinement for Small Data Sets Proc. Natl. Acad. Sci. U. S. A., 2015, Vol. 112, 8999-9003 DOI: 10.1073/pnas.1502136112. BibTeX file
  16. T. Gruene, G. M. Sheldrick, B. D. Zlatopolskiy, S. I. Kozhushkov, and A. de Meijere Structure of Hormaomycin, a Naturally Occurring Cyclic Octadepsipeptide, in the Crystal Z. Naturforsch., B: J. Chem. Sci., 2014, 69b 945-949 DOI: 10.5560/ZNB.2014-4116 . BibTeX file
  17. D. A. Köpfer, C. Song, T. Gruene, G. M. Sheldrick, U. Zachariae, B. L. de Groot Ion Permeation in K+ Channels Occurs by Direct Coulomb Knock-On Science, 2014, 346 (6207) 352-355 DOI:10.1126/science.1254840. BibTeX file
  18. M. Moreno-Morcillo, NMI Taylor, T Gruene, P Legrand, JU Rashid, FM Ruiz, U Steuerwald, CW Müller, C Fernández-Tornero Solving the RNA polymerase I structural puzzle Acta Crystallogr. 2014, D70, 2570-2572 DOI: 10.1107/S1399004714015788. BibTeX file
  19. K Dalle, T Gruene, S Dechert, S Demeshko, and F. Meyer A weakly coupled biologically relevant CuII2(μ-η11-O2) cis-peroxo adduct that binds side-on to additional metal ions J. Am. Chem. Soc. 2014, 136(20), 7428-7434 DOI: 10.1021/ja5025047. BibTeX file.
  20. T Gruene, HW Hahn, AV Luebben, F Meilleur, GM Sheldrick Refinement of Macromolecular Structures against Neutron Data with SHELXL-2013 J. Appl. Cryst. 2014, 47, 462-466 DOI: 10.1107/S1600576713027659. BibTeX file.
  21. C. Fernández-Tornero, M. Moreno-Morcillo, U. J. Rashid, N. M. Taylor, F. M. Ruiz, T. Gruene, P. Legrand, U. Steuerwald, and C. W. Müller Structure of 14-subunit RNA polymerase I: insight into ribosomal RNA synthesis Nature 2013, vol. 502, p. 644-649 DOI: 10.1038/nature12636 BibTeX file.
  22. T Gruene mrtailor: a tool for PDB-file preparation for the generation of external restraints Acta Crystallogr. 2013, D69, pp. 1861-1863 BibTeX file DOI:10.1107/S090744491301648X
  23. T Gruene and Sheldrick, G M Geometric properties of nucleic acids with potential for autobuilding Acta Crystallogr. 2011, A67, pp. 1-8 BibTeX file DOI:10.1107/S0108767310039140
  24. T Gruene, M-K Cho, I Karyagina, H-Y Kim, C Grosse, K Giller, M Zweckstetter, S Becker Integrated analysis of the conformation of a protein-linked spin label by crystallography, EPR and NMR spectroscopy J. of Biomol. NMR 2011, 49:111-119 BibTeX file DOI: 10.1007/s10858-011-9471-y
  25. Grune, T mtz2sca and mtz2hkl: facilitated transition from CCP4 to the SHELX program suite J. App. Cryst. 2008, 41(1):217-218 BibTeX file
  26. Grune T, Brzeski J, Eberharter A, Clapier CR, Corona DF,Becker PB, Muller CW. Crystal structure and functional analysis of a nucleosome recognition module of the remodeling factor ISWI. Mol Cell. 2003 Aug;12(2):449-60. BibTeX file DOI: 10.1016/S1097-2765(03)00273-9
  27. Bhattacharya AA, Grune T, Curry S. Crystallographic analysis reveals common modes of binding of medium and long-chain fatty acids to human serum albumin. J Mol Biol. 2000 Nov 10;303(5):721-32. BibTeX file
  28. Petitpas I, Grune T, Bhattacharya AA, Curry, S. Crystal structure of human serum albumin complexed with monosaturated and polyunsaturated fatty acids J Mol Biol. 2001 Dec 14;314(5):955-60. BibTeX file
  29. Conte MR, Grune T, Ghuman J, Kelly G, Ladas A, Matthews S, Curry S. Structure of tandem RNA recognition motifs from polypyrimidine tract binding protein reveals novel features of the RRM fold. EMBO J. 2000 Jun 15;19(12):3132-41. BibTeX file


  1. V. Porte, M. N. M. Milunovic, U. Knof, T. Leischner, T. Danzl, D. Kaiser, T. Gruene, M. Zalibera, I. Jelemenska, L. Bucinsky, S. A. V. Jannuzzi, S. DeBeer, G. Novitchi, Maulide, N., Arion, V. B. Chemical and Redox Noninnocence of Pentane-2,4-dione Bis(S-methylisothiosemicarbazone) in Cobalt Complexes and Their Application in Wacker-Type Oxidation JACS Au (2024), 4, 1166-1183, DOI: 10.1021/jacsau.4c00005 BibTeX file
  2. Christopher Wittmann, Tim Gruene, Alexander Prado-Roller, Sandra Aranđelović, Jóhannes Reynisson and Vladimir B. Arion Latonduine-1-Amino-Hydantoin Hybrid, Triazole-Fused Latonduine Schiff Bases and Their Metal Complexes: Synthesis, X-ray and Electron Diffraction, Molecular Docking Studies and Antiproliferative Activity Inorganics(2023) 11, online, DOI: 10.3390/inorganics11010030 BibTeX file
  3. Tatiana E. Gorelik, Kamaleddin H. M. E. Tehrani, Tim Gruene, Thomas Mo- necke, Dierk Niessing, Ute Kaiser, Wulf Blankenfeldt and Rolf Müller Crystal structure of natural product argyrin-D determined by 3D electron diffrac- tion CrystEngComm (2022) 24, 5885-5889, DOI: 10.1039/D2CE00707J BibTeX file
  4. Gorelik, T. E., Habermehl, S., Shubin, A. A., Gruene, T., Yoshida, K., Oleynikov, P., Kaiser, U. & Schmidt, M. U. Crystal structure of copper perchlorophthalo-cyanine analysed by 3D electron diffraction Acta Crystallogr. (2021) B77, DOI: 10.1107/S2052520621006806 BibTeX file
  5. J. Wennmacher, T. Li, Chr. Zaubitzer, M. Gemmi, E. Mugnaioli, T. Gruene, and Jeroen A. van Bokhoven Heterogeneity of nano-sized zeolite crystals Microporous and Mesoporous Mater. (2019) 294, p. 109897, DOI: 10.1016/j.micromeso.2019.109897 BibTeX file
  6. Taddio, M. F. and Mu, L. and Castro Jaramillo, C. A. and Bollmann, T. and Schmid, D. and Muskalla, L. and Gruene, T. and Chiotellis, A. and Ametamey, S. M. and Schibli, R. and Kr{\"a}mer, S. D. Synthesis and structure affinity relationship of small molecules for imaging human cd80 by positron emission tomography J. Med. Chem. (2019), 62, 8090-8100, DOI: 10.1021/acs.jmedchem.9b00858 BibTeX file
  7. Clabbers, M.T.B. and Gruene, T. and van Genderen, E. and Abrahams, J. P. Reducing dynamical electron scattering reveals hydrogen atoms Acta Cryst. (2019) A75, 82-93 BibTeX file
  8. Clabbers, M.T.B. and Gruene, T. and Parkhurst, J. M. and Abrahams, J. P. and Waterman, D. G. Electron diffraction data processing with DIALS Acta Cryst. (2018) D74, 506-518 BibTeX file
  9. Beck, T. et al. The magic triangle goes MAD: experimental phasing with a bromine derivative Acta Cryst. (2010) D66, 374-380 BibTeX file
  10. Pal, A. et al. Structure of Tripeptidyl-peptidase I Provides Insight into the Molecular Basis of Late Infantile Neuronal Ceroid Lipofuscinosis J. Biol. Chem. 2009, 284: 3976-3984 BibTeX file
  11. Beck, T., Krasauskas, A., T Gruene. and Sheldrick, G.M. A magic triangle for experimental phasing of macromolecules Acta Cryst. (2008). D64, 1179-1182 BibTeX file
  12. Pal, A. et al. Structures of viscotoxins A1 and B2 from European mistletoe solved using native data alone Acta Cryst. D 2008, 64(9):985-992 BibTeX file
  13. Schlicker C, Fokina O, Kloft N, Grüne T, Becker S, Sheldrick GM, Forchhammer K Structural analysis of the PP2C phosphatase tPphA from Thermosynechococcus elongatus: a flexible flap subdomain controls access to the catalytic site. J. Mol. Bio. 2008, 376(2):570-81 BibTeX file
  14. Hartlepp KF, Fernandez-Tornero C, Eberharter A, Grune T, Muller CW, Becker PB. The histone fold subunits of Drosophila CHRAC facilitate nucleosome sliding through dynamic DNA interactions. Mol Cell Biol. 2005, 25(22):9886-96

Published Datasets


Last modified: Jul 10, 2024 12:30