Armin Wagner

MX Beamline Instumentation

Macromolecular crystallography has evolved over the past year towards fully automated systems. However, for the most challenging projects, optimal conditions still need fine tuning and dedicated instruments. As Beamline Scientist on the microfocus MX beamline I24, Armin assisted in the design, construction and commissioning towards first user experiments of this very successful beamline. He then continued as Principal Beamline Scientist for the long-wavelength MX beamline I23. He designed this beamline as a unique instrument dedicated towards solving the phase problem from native proteins and nucleic acids without the need of labelling or prior knowledge of similar structures. The beamline is radically different to existing beamlines and required dedicated solutions to overcome the challenges arising from the long wavelengths needed for these experiments. 

Native phasing from native proteins and nucleic acids

The long-wavelength MX beamline is optimised for a wavelength range not accessible at any other synchrotron instrument. Its aim is to solve difficult structure via experimental phasing techniques such as SAD and MAD. The main focus of Armin's research will be to systematically investigate effects of X-ray absorption on the data quality and its potential correction to exploit the longest wavelengths available at the beamline and determine and provide the optimal receipes for measuring and analysing data from this unique instrument. The increased anomalous signal at the long-wavelengths will open native phasing methods to projects of increased complexity.

Detectors for in-vacuum long-wavelength diffraction experiments

During his postdoc at the Swiss Light Source, Armin has worked closely with the detector group and solved the very first protein structure from the Pilatus 1M detector. For the I23 project a vacuum compatible detector with high sensitivity in the long-wavelength range was needed and in collaboration with Dectris the Pilatus technology was successfully tested at the Diamond beamlines I18 and B16. The I23 Pilatus 12M detector is currently the largest detector for protein crystallography at synchrotrons operating at a vacuum level of < 10E-7 mbar down to wavelengths > 5 A.

Sample handling and mounting 

For both microfocus and long-wavelength experiments small signals need to be measured accurately. A main focus of Armin's work is to find suitable materials for sample mounts and reduce the access solvent around crystals to reduce the scattering brackground from the additional material which only contributes to noise and not to signal. He successfully used laser tweezers for mounting microcrystals to fibre coated sample mounts and helped to establish sample mounting procedures on Si chips for serial crystallography experiments at both synchrotrons and XFEL sources.

Link to Google Scholar

• J. P. O'Donnell, B. P. Phillips, Y. Yagita, S. Juszkiewicz, A. Wagner, D. Malinverni, R. J. Keenan, E. A. Miller, R. S. Hegde The architecture of EMC reveals a path for membrane protein insertion eLife 9 (2020) e57887.
• Y. Zhang, K. El Omari, R. Duman, S. Liu, S. Haider, A. Wagner, G. N. Parkinson, D. Wei Native de novo structural determinations of non-canonical nucleic acid motifs by X-ray crystallography at long wavelengths  Nucleic Acids Res. 48(1) (2020), 9886–9898.
• V.B. Mykhaylyk, H. Kraus, Y. Zhydachevskyy, V. Tsiumra, A. Luchechko, A. Wagner, A. Suchocki Multimodal Non-Contact Luminescence Thermometry with Cr-Doped Oxides Sensors (2020) 20(18), 5259
• A.K. Mishra, C.L. Moyer, D.M. Abelson, D.J. Deer, K. El Omari, R. Duman, L. Lobel, J.J. Lutwama, J.M. Dye, A. Wagner, K. Chandran, R.W. Cross, T.W. Geisbert, L. Zeitlin, Z.A. Bornholdt and J.S. McLellan Structure and characterization of Crimean-Congo hemorrhagic fever virus GP38 J. Virol. (2020) 94(8) e02005-19.
• F. Qu, K. El Omari, A. Wagner, A. De Simone, K. Beis Desolvation of the substrate-binding protein TauA dictates ligand specificity for the alkanesulfonate ABC importer TauABC Biochem J (2019) 476 (23): 3649–3660. 
• S. Rocchio, R. Duman, K. El Omari, V. Mykhaylyk, C. Orr, Z. Yan, L. Salmon, A. Wagner, J. C. A. Bardwell and S. Horowitz Identifying dynamic, partially occupied residues using anomalous scattering Acta Cryst. D75 (2019) 1084-1095.
• A. F. Rudolf, M. Kinnebrew, C. Kowatsch, T. B. Ansell, K. El Omari, B. Bishop, E. Pardon, R. A. Schwab, T. Malinauskas, M. Qian, R. Duman, D. F. Covey, J. Steyaert, A. Wagner, M. S. P. Sansom, R. Rohatgi & C. Siebold The morphogen Sonic hedgehog inhibits its receptor Patched by a pincer grasp mechanism Nat. Chem. Biol. 15 (2019) 975-982.
• A. Rozov, I. Khusainov, K.l El Omari, R. Duman, V. Mykhaylyk, M. Yusupov, E. Westhof, A. Wagner, G. Yusupova Importance of potassium ions for ribosome structure and function revealed by long-wavelength X-ray diffraction Nat. Commun. 10 (2019) 2519.
• R. Pryce, W.M. Ng, A. Zeltina, Y. Watanabe, K. El Omari, A. Wagner, T.A. Bowden Structure-based classification defines the discrete conformational classes adopted by the arenaviral GP1 J. Virol. (2019) 93:e01048-18.
• P.S. Langan, V.G. Vandavasi, K.L. Weiss, P. V. Afonine, K. el Omari, R. Duman, A. Wagner, L. Coates Anomalous X-ray diffraction studies of ion transport in K+ channels Nat. Commun. 9 (2018) 4540.
• A. Wagner, R. Duman, K. el Omari, V. Grama, V. Mykhaylyk The Long-wavelength Macromolecular Crystallography Beamline I23 at Diamond Light Source Nihon Kessho Gakkaishi 60 (5-6), 233-239.
• N. Ahmed, H. Kraus, H.J. Kim, V. Mokina, V. Tsiumra, A. Wagner, Y. Zhydachevskyy, V.B. Mykhaylyk Characterisation of tungstate and molybdate crystals ABO4(A = Ca, Sr, Zn, Cd; B = W, Mo) for luminescence lifetime cryothermometry Materiala 4 (2018) 287-296.
• J.W. Noble, R. Almalki, S.M. Roe, A. Wagner, R. Duman & J.R. Atack The X-ray structure of human calbindin-D28K: an improved model Acta Cryst. D74 (2018) 1008-1014.
• H.P. Austin, M.D. Allen, B.S. Donohoe, N.A. Rorrer, F.L. Kearns, R.L. Silveira, B.C. Pollard, G. Dominick, R. Duman, K. El Omari, V. Mykhaylyk, A. Wagner, W.E. Michener, A. Amore, M.S. Skaf, M.F. Crowley, A.W. Thorne, C.W. Johnson, H.L. Woodcock, J.E. McGeehan, and G.T. Beckham Characterization and engineering of a plastic-degrading aromatic polyesterase Proc. Natl. Acad. Sci. U.S.A. 115 (19) (2018) E4350-E4357.
• D. Esposito, R. A. Günster, L. Martino, K. El Omari, A. Wagner, T. L. M. Thurston, K. Rittinger Structural basis for the glycosyltransferase activity of the Salmonella effector SseK3 J. Biol. Chem. 293(14) (2018) 5064-5078.
• H. M. E. Duyvesteyn, H. M. Ginn, M. K. Pietilä, A. Wagner, J. Hattne, J. M. Grimes, E. Hirvonen, G. Evans, M.-L. Parsy, N. K. Sauter, A. S. Brewster, J. T. Huiskonen, D. I. Stuart, G. Sutton, D. H. Bamford Towards in cellulo virus crystallography Sci. Rep. 8 (2018) 3771.
• J. M. Grimes, D. Hall, A. W. Ashton, G. Evans, R. L. Owen, A. Wagner, K. E. McAuley, F. von Delft, A. M. Orville, T. Sorensen, M. A. Walsh, H. M. Ginn, & D. I. Stuart Where is crystallography going? Acta Cryst. D74 (2018) 152-166.
• K. Bountra, G. Hagelueken, H. G. Choudhury, V. Corradi, K. El Omari, A. Wagner, I. Mathavan, S. Zirah, W. Y. Wahlgren, D. P. Tieleman, O. Schiemann, S. Rebuffat, K. Beis Structural basis for antibacterial peptide self-immunity by the bacterial ABC transporter McjD EMBO J. 36 (2017) 3062-3079. 
• P. Roedig, H. M. Ginn, T. Pakendorf, G. Sutton, K. Harlos, T. S. Walter, J. Meyer, P. Fischer, R. Duman, I. Vartiainen, B. Reime, M. Warmer, A. S. Brewster, I. D. Young, T. Michels-Clark, N. K. Sauter, A. Kotecha, J. Kelly, D. J. Rowlands, M. Sikorsky, S. Nelson, D. S. Damiani, R. Alonso-Mori, J. Ren, E. E. Fry, C. David, D. I. Stuart, A. Wagner & A. Meents High-speed fixed-target serial virus crystallography Nat. Methods 14, (2017) 805-810.
• V. B. Mykhaylyk, A. Wagner, H. Kraus Non-contact luminescence lifetime cryothermometry for macromolecular crystallography J. Synchrotron Rad. 24 (2017) 636-645.
• O. Aurelius, R. Duman, K. El Omari, V. Mykhaylyk, A. Wagner Long-wavelength macromolecular crystallography - First native SAD experiment close to the sulfur edge NIMB 411 (2017) 12-16.
• B. Dittrich, J. Luebben, S. Mebs, A. Wagner, P. Luger, R. Flaig Accurate bond lengths to hydrogen atoms from single-crystal diffraction by including estimated hydrogen ADPs and comparison to neutron and QM/MM benchmarks Chem. Int. J 23 (2017) 19, 4695-4614.
• D. Bellini, S. Horrell, A. Hutchin, C. W. Phippen, R. W. Strange, Y. Cai, A. Wagner, J. S. Webb, I. Tews, M. A. Walsh Dimerisation induced formation of the active site and the identification of three metal sites in EAL-phosphodiesterases Sci. Rep. 7 (2017) 42166.
• V. Grama, A. Wagner Novel Numerical Method for Calculating the Shadow Projection and Collisions of a Multi-Axis Goniometer at Diamond  in Proc. 9th Edition of the Mechanical Engineering Design of Synchrotron Radiation Equipment and Instrumentation Conf. (MEDSI'16), Barcelona, Spain, Sep. 2016, paper WEAA04, pp. 267-271.
• A. F. Brent, G. Mann, W. E. Houssen, V. Mykhaylyk, R. Duman, L. Thomas, M. Jaspars, A. Wagner, J. H. Naismith Structure of the cyanobactin oxidase ThcOx from Cyanothece sp. PCC 7425, the first structure to be solved at Diamond Light Source beamline I23 by means of S-SAD Acta Cryst. D72 (2016) 1174-1180.
• P. Roedig, R. Duman, J. Sanchez-Weatherby, I. Vartiainen, A. Burkhardt, M. Warmer, C. David, A. Wagner, A. Meents Room-temperature macromolecular crystallography using a micro-patterned silicon chip with minimal background J. Appl. Cryst. 49 (2016) 968-975.
• A. Wagner, R. Duman, K. Henderson, V. Mykhaylyk In-vacuum long-wavelength macromolecular crystallography Acta Cryst. D72 (2016) 430-439.
• P. Roedig, I. Vartiainen, R. Duman, S. Panneerselvam, N. Struebe, O. Lorbeer, M. Warmer, G. Sutton, D. I. Stuart, E. Weckert, C. David, A. Wagner, A. Meents A micro-patterned silicon chip as sample holder for macromolecular crystallography experiments with minimal background scattering Sci. Rep. 5 (2015) 10451.
• H. Ginn, A. S. Brewster, J. Hattne, G. Evans, A. Wagner, J. M. Grimes, N. K. Sauter, G. Sutton, D. I. Stuart A revised partiality model for X-ray free-electron laser data Acta Cryst. D71 (2015) 1400-1410.
• H. Ginn, M. Messerschmidt, X. Ji, H. Zhang, D. Axford, R. J. Gildea, G. Winter, A. S. Brewster, J. Hattne, A. Wagner, J. M. Grimes, G. Evans, N. K. Sauter, G. Sutton, D. I. Stuart Structure of CPV17 polyhedrin determined by the improved analysis of serial femtosecond crystallographic data Nat. Commun. 6 (2015) 6435.
• A. Wagner, R. Duman, B. Stevens, A. Ward Microcrystal manipulation with laser tweezers Acta Cryst. D69 (2013) 1297-1302.
• A. Warren, W. Armour, D. Axford, M. Basham, T. Connolley, D. R. Hall, S. Horrell, K. McAuley, V. Mykhaylyk, A. Wagner, G. Evans Crystal visualisation using X-ray microtomography Acta Cryst. D69 (2013) 1252-1259.
• F. Fernandez-Alonso, M. J. Gutmann, S. Mukhopadhyay, D. B. Jochym, K. Refson, M. Jura, M. Krzystyniak, M. Jimenez-Ruiz, A. Wagner Hydrogen Bonding in the Organic Ferroelectric Croconic Acid: Insights from Experiment and First-principles Modelling J. Phys. Soc. Jpn. 82 (2013) SA001.
• A. Burkhardt, A. Wagner, M. Warmer, R. Reimer, H. Hohenberg, J. Ren, E. E. Fry, D. I. Stuart, and A. Meents Structure determination from a single high-pressure-frozen virus crystal Acta Cryst. D69 (2013) 308-312.
• V. B. Mykhaylyk, M. Burt, C. Ursachi, A. Wagner Thermal contact conductance of demountable in vacuum copper-copper joint between 14 and 100 K Rev. Sci. Instr. 83 (2012) 034902.
• A. Burkhardt, M. Warmer, S. Panneerselvam, A. Wagner, A. Zouni, C. Gloeckner, R. Reimer, H. Hohenberg, A. Meents Fast high-pressure freezing of protein crystals in their mother liquor Acta Cryst. F66 (2012) 495-500.
• J. Marchal, B. Luethi, C. Ursachi, V. Mykhaylyk, A. Wagner Low-energy X-ray detection with an in-vacuum PILATUS detector JINST 6 (2011) C11033.
• J. Marchal, A. Wagner Performance of PILATUS detector technology for long-wavelength macromolecular crystallography Nucl. Instrum. Meth. A 633 (2011) S121-S124.
• A. Meents, S. Gutmann, A. Wagner, C. Schulze-Briese Origin and temperature dependence of radiation damage in biological samples at cryogenic temperatures Proc. Natl. Acad. Sci. U.S.A. 107 (2010) 1094– 1099.
• M. Koch, J. Diez, A. Wagner, G. Fritz Crystallization and calcium/sulfur SAD phasing of the human EF-hand protein S100A2 Acta Cryst. F66 (2010) 1032-1036.
• A. Wagner, J. Diez, C. Schulze-Briese, G. Schluckebier Crystal structure of Ultralente – A microcrystalline Insulin suspension Proteins 74 (2009) 1018-1027.
• G. Evans, L. Alianelli, M. Burt, A. Wagner, K. J. S. Sawhney Diamond beamline I24: a flexible instrument for macromolecular micro-crystallography AIP Conf. Proc. 879 (2007) 836-839.
• A. Meents, A. Wagner, R. Schneider, C. Pradervand, E. Pohl, C. Schulze-Briese Reduction of X-ray induced radiation damage of macromolecular crystals by data collection at 15K: a systematic study Acta Cryst. D63 (2007) 302-309.
• C. B. Hübschle, S. Scheins, M. Weber, P. Luger, A. Wagner, T. Koritsanszky, S. I. Troyanov, O. V. Boltalina, I. V. Goldt Bond orders and atomic properties of the highly deformed halogenated fullerenes C₆₀F₁₈ and C₆₀Cl₃₀ derived from their charge densities Chemistry, a Eur. Journal 13 (2007) 1910-1920.
• D. Förster, A. Wagner, C. B. Hübschle, C. Paulmann, P. Luger Charge density of L-alanyl-glycyl-L-alanine based on x-ray collection periods from 4 to 130 hours Z. Naturforsch. B62 (2007) 696-704
• A. Wagner, M. Pieren, C. Schulze-Briese, K. Ballmer-Hofer, A. Prota Structure determination of VEGF-E by sulfur SAD Acta Cryst. D62 (2006) 1430-1434.
• M. Pieren, A. E. Prota, C. Ruch, D. Kostrewa, A. Wagner, K. Biedermann, F. K. Winkler, K. Ballmer-Hofer Crystal Structure of the Orf Virus NZ2 Variant of Vascular Endothelial Growth Factor-E: Implications for receptor specificity J. Biol. Chem. 281 (2006) 19578-19587.
• G. Huelsen, Ch. Broennimann, E.F. Eikenberry, A. Wagner Protein Crystallography with a novel large-area pixel detector J. Appl. Cryst. 39 (2006) 550-557.
• Ch. Broennimann, E.F. Eikenberry, B. Henrich, R. Horisberger, G. Huelsen, E. Pohl, C. Schulze-Briese, M. Suzuki, T. Tomizaki, H. Toyokawa, A. Wagner The PILATUS 1M detector J. Synchrotron Rad. 13 (2006) 120-130.
• P. Luger, A. Wagner, C.B. Huebschle, S.I. Troyanov “Experimental Advances for High-Speed Evaluation of Electron Densities” J. Phys. Chem. A 109 (2005) 10177-10179.
• C. Schulze-Briese, A. Wagner, T. Tomizaki, M. Oetiker “Beam Size Effects in Radiation Damage in Insulin and Thaumatin Crystals“ J. Synchrotron Rad. 12 (2005) 261-267.
• O. El-Kabbani, S. Ishikura, A. Wagner, C. Schulze-Briese, A. Hara “Crystallization and preliminary X-ray diffraction analysis of mouse 3(17)α-hydroxysteroid dehydrogenase” Acta Cryst. F 61 (2005) 688-690.
• C. Azap, P. Luger, H.-U. Reissig, A. Wagner ”Crystal structure of 4,7-dimethoxy-3-hydroxyspiro[1-benzofuran-2,2’-chromane] chloroform disolvate (1: ⅓), C₁₈H₁₈O₅ • ⅓ CHCl₃” Z. Kristallogr. NCS 219 (2004) 492-494.
• C. Azap, P. Luger, H.-U. Reissig, A. Wagner ”Crystal structure of 4,7,8-trimethoxy-3-hydroxyspiro[1-benzofuran-2,2’-chromane] chloroform disolvate, C₁₉H₂₀O₆ • 2 CHCl₃” Z. Kristallogr. NCS 219 (2004) 495-496.
• A. Wagner, R. Flaig, B. Dittrich, H. Schmidt, T. Koritsánszky, P. Luger “Charge Density and Experimental Electrostatic Potentials of two Penicillin Derivatives” Chem. Eur. J. 10 (2004) 2977-2982.
• P. Luger, M. Messerschmidt, S. Scheins, A. Wagner “High-resolution Synchrotron Data Collections for Charge-Density Work at 100 and 20 K” Acta Crystallogr. A60 (2004) 390-396.
• I. M. Lyapkalo, H.-U. Reissig, A. Schaefer, A. Wagner “Study of Unusually High Rotation Barriers about S-N Bonds in Nonafluoro-1-butanesulfonamides: Electronic Nature of the Torsional Effect” Helv. Chim. Acta 85 (2002) 4206-4215.
• A. Wagner, R. Flaig, D. Zobel, B. Dittrich, P. Bombicz, M. Strumpel, P. Luger, T. Koritsánszky, H.G. Krane ”Structure and Charge Density of a C₆₀-Fullerene Derivative Based on a High Resolution Synchrotron Diffraction Experiment at 100 K” J. Phys. Chem. A 106 (2002) 6581-6590.
• B. Dittrich, T. Koritsánszky, M. Grosche, W. Scherer, R. Flaig, A. Wagner, H.G. Krane, H. Kessler, C. Riemer, A.M.M. Schreurs, P. Luger “Reproducibility and Transferability of Topological Properties; Experimental Charge Density of the Hexapeptide cyclo-D,L-Pro₂-L-Ala₄ Monohydrate” Acta Crystallogr. B58 (2002) 721-727.
• R. Flaig, T. Koritsánszky, B. Dittrich, A. Wagner, P. Luger “Intra and Intermolecular Topological Properties of Amino Acids - A Comparative Study of Experimental and Theoretical results” J. Am. Chem. Soc. 124 (2002) 3407-3417.
• M. Messerschmidt, A. Wagner, M. W. Wong, P. Luger “Atomic Properties of N₂O₄ Based on its Experimental Charge Density” J. Am. Chem. Soc. 124 (2002) 3407-3417.
• A. Wagner, P. Luger “Charge Density and Topological Analysis of L-Glutamine” J. Mol. Struct. 595 (2001) 39-46.