Prof. George M. Sheldrick

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  • 2019 | Journal Article | 
    ​ ​PDB2INS : bridging the gap between small-molecule and macromolecular refinement​
    Lübben, A. V. & Sheldrick, G. M. ​ (2019) 
    Journal of Applied Crystallography, 52(3) pp. 669​-673​.​ DOI: https://doi.org/10.1107/S1600576719005478 
    ​Details  DOI 
  • 2019 | Journal Article | 
    ​ ​Non-merohedral twinning: from minerals to proteins​
    Sevvana, M.; Ruf, M.; Usón, I.; Sheldrick, G. M.   & Herbst-Irmer, R. ​ (2019) 
    Acta crystallographica. Section D, Structural biology, 75(12) pp. 1040​-1050​.​ DOI: https://doi.org/10.1107/S2059798319010179 
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Aspherical scattering factors for SHELXL – model, implementation and application​
    Lübben, J.; Wandtke, C. M.; Hübschle, C. B.; Ruf, M.; Sheldrick, G. M.   & Dittrich, B. ​ (2019) 
    Acta crystallographica. Section A, Foundations and advances, 75(1) pp. 50​-62​.​ DOI: https://doi.org/10.1107/S2053273318013840 
    ​Details  DOI  PMID  PMC 
  • 2018 | Journal Article
    ​ ​Using phases to determine the space group​
    Sheldrick, G. ​ (2018) 
    Acta Crystallographica Section A Foundations and Advances, 74(a1) pp. a353​-a353​.​ DOI: https://doi.org/10.1107/S0108767318096472 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​An introduction to experimental phasing of macromolecules illustrated by SHELX ; new autotracing features​
    Usón, I. & Sheldrick, G. M. ​ (2018) 
    Acta crystallographica. Section D, Structural biology, 74(2) pp. 106​-116​.​ DOI: https://doi.org/10.1107/S2059798317015121 
    ​Details  DOI 
  • 2018 | Journal Article | 
    ​ ​CCP 4 i 2: the new graphical user interface to the CCP 4 program suite​
    Potterton, L.; Agirre, J.; Ballard, C.; Cowtan, K.; Dodson, E.; Evans, P. R. & Jenkins, H. T. et al.​ (2018) 
    Acta crystallographica. Section D, Structural biology, 74(2) pp. 68​-84​.​ DOI: https://doi.org/10.1107/S2059798317016035 
    ​Details  DOI 
  • 2016 | Journal Article
    ​ ​BORGES_MATRIX: a tool to generate models for ab initio phasing and for structure interpretation​
    Sammito, M. D.; Millán-Nebot, C. L.; Borges, R. J.; Sheldrick, G. M.   & Usón, I.​ (2016) 
    Acta Crystallographica Section A Foundations and Advances, 72(a1) pp. s23​-s23​.​ DOI: https://doi.org/10.1107/S2053273316099629 
    ​Details  DOI 
  • 2016 | Journal Article
    ​ ​An enhanced Hirshfeld test - validating atomic vibrations in crystal structures​
    Luebben, J.; Dittrich, B.   & Sheldrick, G. ​ (2016) 
    Acta Crystallographica Section A Foundations and Advances, 72(a1) pp. s166​-s166​.​ DOI: https://doi.org/10.1107/S2053273316097527 
    ​Details  DOI 
  • 2016 | Journal Article
    ​ ​A closer look at the parallel RNA double helix poly(rA)​
    Luebben, A. V.; Xie, J.; Safaee, N.; Gehring, K.; Sheldrick, G. M.   & Dittrich, B. ​ (2016) 
    Acta Crystallographica Section A Foundations and Advances, 72(a1) pp. s219​-s219​.​ DOI: https://doi.org/10.1107/S2053273316096686 
    ​Details  DOI 
  • 2016 | Conference Abstract
    ​ ​The Molecular Dynamics of Ion Channel Permeation, Selectivity and Gating​
    de Groot, B. L. ; Koepfer, D.; Song, C. ; Gruene, T.; Sheldrick, G. M.   & Zachariae, U.​ (2016)
    Biophysical Journal, 110(3) p. 9a. ​60th Annual Meeting of the Biophysical-Society​, Los Angeles, CA.
    Cambridge​: Cell Press. DOI: https://doi.org/10.1016/j.bpj.2015.11.101 
    ​Details  DOI  WoS 
  • 2015 | Journal Article
    ​ ​Xen crystallography - choose your radiation​
    Gruene, T.; Hahn, H. W.; Luebben, A. V.; Meilleur, F.; Sheldrick, G. M. ; Köpfer, D. A. & Song, C.  et al.​ (2015) 
    Acta Crystallographica. Section A, Foundations and Advances, 71(a1) pp. s44​-s44​.​ DOI: https://doi.org/10.1107/S2053273315099301 
    ​Details  DOI 
  • 2015 | Journal Article
    ​ ​Ion Permeation in Potassium Channels Involves Direct Coulomb Knock-On between Ions​
    Zachariae, U.; Kopfer, D. A.; Song, C. ; Gruene, T.; Sheldrick, G. M.   & de Groot, B. L. ​ (2015) 
    Biophysical Journal, 108(2) pp. 118a​.​ DOI: https://doi.org/10.1016/j.bpj.2014.11.663 
    ​Details  DOI  WoS 
  • 2015 | Journal Article
    ​ ​Direct Contacts of K+ Ions in the Selectivity Filter Enable the High Conductance of K+ Channels​
    Song, C. ; Gruene, T.; Sheldrick, G. M. ; Sansom, M. S. P.; Zachariae, U.; de Groot, B. L.   & Köpfer, D. A.​ (2015) 
    Biophysical Journal, 108(2) pp. 129a​.​ DOI: https://doi.org/10.1016/j.bpj.2014.11.721 
    ​Details  DOI  WoS 
  • 2015 | Journal Article
    ​ ​Crystal structure refinement with SHELXL​
    Sheldrick, G. M. ​ (2015) 
    Acta Crystallographica. Section C, Structural Chemistry, 71 pp. 3​-8​.​ DOI: https://doi.org/10.1107/S2053229614024218 
    ​Details  DOI  PMID  PMC  WoS 
  • 2014 | Journal Article
    ​ ​Structure of Hormaomycin, a Naturally Occurring Cyclic Octadepsipeptide, in the Crystal​
    Gruene, T.; Sheldrick, G. M. ; ZlatopolsIdybe, B. D.; Kozhushkov, S. I.   & Meijere, A. de ​ (2014) 
    Zeitschrift für Naturforschung B, 69(9-10) pp. 945​-949​.​ DOI: https://doi.org/10.5560/ZNB.2014-4116 
    ​Details  DOI  WoS 
  • 2014 | Journal Article | 
    ​ ​On the temperature dependence of H-U-iso in the riding hydrogen model​
    Luebben, J.; Volkmann, C.; Grabowsky, S.; Edwards, A.; Morgenroth, W.; Fabbiani, F. P. A.   & Sheldrick, G. M.  et al.​ (2014) 
    Acta Crystallographica Section A Foundations and Advances, 70 pp. 309​-316​.​ DOI: https://doi.org/10.1107/S2053273314010626 
    ​Details  DOI  PMID  PMC  WoS 
  • 2014 | Journal Article
    ​ ​Ion permeation in K+ channels occurs by direct Coulomb knock-on​
    Koepfer, D. A.; Song, C. ; Gruene, T.; Sheldrick, G. M. ; Zachariae, U. & de Groot, B. L. ​ (2014) 
    Science, 346(6207) pp. 352​-355​.​ DOI: https://doi.org/10.1126/science.1254840 
    ​Details  DOI  PMID  PMC  WoS 
  • 2014 | Journal Article | Research Paper | 
    ​ ​Structure of sulfamidase provides insight into the molecular pathology of mucopolysaccharidosis IIIA​
    Sidhu, N. S.; Schreiber, K.; Proepper, K.; Becker, S. ; Uson, I.; Sheldrick, G. M.   & Gärtner, J.  et al.​ (2014) 
    Acta Crystallographica Section D Biological Crystallography, 70 pp. 1321​-1335​.​ DOI: https://doi.org/10.1107/S1399004714002739 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article | Research Paper
    ​ ​Unexpected tautomeric equilibria of the carbanion-enamine intermediate in pyruvate oxidase highlight unrecognized chemical versatility of thiamin​
    Meyer, D.; Neumann, P. ; Koers, E.; Sjuts, H.; Lüdtke, S.; Sheldrick, G. M.   & Ficner, R.  et al.​ (2012) 
    Proceedings of the National Academy of Sciences, 109(27) pp. 10867​-10872​.​ DOI: https://doi.org/10.1073/pnas.1201280109 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article
    ​ ​Continuous beta-turn fold of an alternating alanyl/homoalanyl peptide nucleic acid​
    Cuesta-Seijo, J. A.; Zhang, J.; Diederichsen, U.   & Sheldrick, G. M. ​ (2012) 
    ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY, 68 pp. 1067​-1070​.​ DOI: https://doi.org/10.1107/S090744491202118X 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article | Research Paper | 
    ​ ​Structure and activity of the only human RNase T2​
    Thorn, A.; Steinfeld, R. ; Ziegenbein, M.; Grapp, M.; Hsiao, H.-H.; Urlaub, H.   & Sheldrick, G. M.  et al.​ (2012) 
    Nucleic Acids Research, 40(17) pp. 8733​-8742​.​ DOI: https://doi.org/10.1093/nar/gks614 
    ​Details  DOI  PMID  PMC  WoS 
  • 2010 | Journal Article
    ​ ​The thermodynamic influence of trapped water molecules on a protein-ligand interaction​
    Stegmann, C. M.; Seeliger, D.; Sheldrick, G. M. ; de Groot, B. L.   & Wahl, M. C. ​ (2010) 
    Acta Crystallographica. Section A, Foundations and Advances, 66(a1) pp. s19​-s19​.​ DOI: https://doi.org/10.1107/S0108767310099599 
    ​Details  DOI 
  • 2010 | Journal Article | Research Paper | 
    ​ ​Structure analysis of endosialidase NF at 0.98 angstrom resolution​
    Schulz, E. C.; Neumann, P. ; Gerardy-Schahn, R.; Sheldrick, G. M.   & Ficner, R. ​ (2010) 
    Acta Crystallographica Section D Biological Crystallography, 66 pp. 176​-180​.​ DOI: https://doi.org/10.1107/S0907444909048720 
    ​Details  DOI  PMID  PMC  WoS 
  • 2009 | Journal Article
    ​ ​Crystallographic ab initio protein structure solution below atomic resolution​
    Rodriguez, D. D.; Grosse, C. ; Himmel, S.; Gonzalez, C.; de Ilarduya, I. M.; Becker, S. & Sheldrick, G. M.  et al.​ (2009) 
    Nature Methods, 6(9) pp. 651​-U39​.​ DOI: https://doi.org/10.1038/NMETH.1365 
    ​Details  DOI  PMID  PMC  WoS 
  • 2009 | Journal Article
    ​ ​The Thermodynamic Influence of Trapped Water Molecules on a Protein-Ligand Interaction​
    Stegmann, C. M.; Seeliger, D.; Sheldrick, G. M. ; de Groot, B. L.   & Wahl, M. C. ​ (2009) 
    Angewandte Chemie International Edition, 48(28) pp. 5207​-5210​.​ DOI: https://doi.org/10.1002/anie.200900481 
    ​Details  DOI  PMID  PMC  WoS 
  • 2009 | Journal Article | Research Paper
    ​ ​Structure of Tripeptidyl-peptidase I Provides Insight into the Molecular Basis of Late Infantile Neuronal Ceroid Lipofuscinosis​
    Pal, A.; Kraetzner, R. ; Gruene, T.; Grapp, M.; Schreiber, K.; Gronborg, M. & Urlaub, H.  et al.​ (2009) 
    Journal of biological chemistry, 284(6) pp. 3976​-3984​.​ DOI: https://doi.org/10.1074/jbc.M806947200 
    ​Details  DOI  PMID  PMC  WoS 
  • 2008 | Journal Article | Research Paper
    ​ ​A ligand-induced switch in the periplasmic domain of sensor histidine kinase CitA​
    Sevvana, M.; Vijayan, V.; Zweckstetter, M. ; Reinelt, S.; Madden, D. R.; Herbst-Irmer, R.   & Sheldrick, G. M.  et al.​ (2008) 
    Journal of Molecular Biology, 377(2) pp. 512​-523​.​ DOI: https://doi.org/10.1016/j.jmb.2008.01.024 
    ​Details  DOI  PMID  PMC  WoS 
  • 2003 | Journal Article
    ​ ​Locating the anomalous scatterer substructures in halide and sulfur phasing​
    Usón, I.; Schmidt, B.; Bülow, R. von; Grimme, S.; Figura, K. von ; Dauter, M. & Rajashankar, K. R. et al.​ (2003) 
    Acta Crystallographica Section D Structural Biology, 59 pp. 57​-66​.​ DOI: https://doi.org/10.1107/S090744490201884X 
    ​Details  DOI  PMID  PMC  WoS 
  • 1992 | Journal Article | 
    ​ ​Synthese und Struktur von CpAlCl2-Verbindungen mit sterisch anspruchsvollen Substituenten (Cp = Me5C5, EtMe4C5)​
    Koch, H.-J.; Schulz, S.; Roesky, H. W. ; Noltemeyer, M.; Schmidt, H.-G.; Heine, A. & Herbst-Irmer, R.  et al.​ (1992) 
    Chemische Berichte, 125(5) pp. 1107​-1109​.​ DOI: https://doi.org/10.1002/cber.19921250520 
    ​Details  DOI 
  • 1991 | Journal Article | 
    ​ ​Four- and eight-membered cyclic phosphazene derivatives of zirconium, titanium and vanadium. Crystal structures of the complexes [ZrCl3(Me3SiNPPh2NSiMe3)]·MeCN and [{TiCl2(OPPh2N)}2]·4MeCN​
    Witt, M.; Stalke, D. ; Henkel, T.; Roesky, H. W.   & Sheldrick, G. M. ​ (1991) 
    Dalton Transactions, pp. 663​.​ DOI: https://doi.org/10.1039/DT9910000663 
    ​Details  DOI 
  • 1991 | Journal Article | 
    ​ ​Darstellung und Struktur von Thallium(I)-2,4,6-tris(trifluormethyl)thiophenolat, einer Verbindung mit faltblattartig-polymerem Aufbau​
    Labahn, D.; Pohl, E.; Herbst-Irmer, R. ; Stalke, D. ; Roesky, H. W.   & Sheldrick, G. M. ​ (1991) 
    Chemische Berichte, 124(5) pp. 1127​-1129​.​ DOI: https://doi.org/10.1002/cber.19911240522 
    ​Details  DOI 
  • 1991 | Journal Article | 
    ​ ​Comparison of the X-ray crystal structures of the sodium and potassium 2,4,6-tris(trifluoromethyl)phenoxides (RO–) and 2,4,6-tris(trifluoromethyl)benzenethiolates (RS–); [Na(OR)(thf)2]2, [K(OR)(thf)2(µ-thf)]2, [Na(SR)(thf)2·0.25thf]x and [K(SR)(thf)]x(thf = tetrahydrofuran)​
    Brooker, S.; Edelmann, F. T. ; Kottke, T.; Roesky, T.; Sheldrick, G. M. ; Stalke, D.   & Whitmire, K. H.​ (1991) 
    Journal of the Chemical Society. Chemical communications,(3) pp. 144​-146​.​ DOI: https://doi.org/10.1039/C39910000144 
    ​Details  DOI 
  • 1991 | Journal Article | 
    ​ ​Synthesis and X-ray crystal structure of germaimines​
    Meller, A.; Ossig, G.; Maringgele, W.; Stalke, D. ; Herbst-Irmer, R. ; Freitag, S. & Sheldrick, G. M. ​ (1991) 
    Journal of the Chemical Society. Chemical communications,(16) pp. 1123​-1124​.​ DOI: https://doi.org/10.1039/C39910001123 
    ​Details  DOI 
  • 1990 | Journal Article | 
    ​ ​Synthesis and X-ray crystal structure of a tricyclic lead–nitrogen–boron heterocycle​
    Heine, A.; Fest, D.; Stalke, D. ; Habben, C. D.; Meller, A. & Sheldrick, G. M. ​ (1990) 
    Journal of the Chemical Society. Chemical communications,(10) pp. 742​-743​.​ DOI: https://doi.org/10.1039/C39900000742 
    ​Details  DOI 
  • 1990 | Journal Article | 
    ​ ​1,4,6-Tris(di-isopropylamino)-1,4,6-triboraspiro[4.4]nona-2,8-diene from the reaction of benzene with subvalent boron species​
    Meller, A.; Bromm, D.; Maringgele, W.; Heine, A.; Stalke, D.   & Sheldrick, G. M. ​ (1990) 
    Journal of the Chemical Society. Chemical communications,(10) pp. 741​-742​.​ DOI: https://doi.org/10.1039/C39900000741 
    ​Details  DOI 
  • 1989 | Journal Article | 
    ​ ​Synthesis and crystal structures of three four-membered ring compounds containing PN2Ti skeletons​
    Witt, M.; Roesky, H. W. ; Stalke, D. ; Pauer, F.; Henkel, T. & Sheldrick, G. M. ​ (1989) 
    Dalton Transactions,(11) pp. 2173​-2177​.​ DOI: https://doi.org/10.1039/DT9890002173 
    ​Details  DOI 
  • 1989 | Journal Article | 
    ​ ​A volatile cyclic metallaphosphazene; preparation and X-ray structure of [(CF3)2PN]2NVCl2​
    Roesky, H. W. ; Olms, P.; Witt, M.; Keller, K.; Stalke, D. ; Henkel, T. & Sheldrick, G. M. ​ (1989) 
    Journal of the Chemical Society. Chemical communications,(6) pp. 366​-367​.​ DOI: https://doi.org/10.1039/C39890000366 
    ​Details  DOI 
  • 1984 | Journal Article | 
    ​ ​Preparation and crystal structure of nonacarbonyl-di-µ-hydrido-µ3-phenylimido-triangulo-triruthenium, [Ru3(µ-H)2(CO)9(µ3-NPh)]​
    Bhaduri, S.; Gopalkrishnan, K. S.; Clegg, W.; Jones, P. G.; Sheldrick, G. M.   & Stalke, D. ​ (1984) 
    Dalton Transactions, pp. 1765​-1767​.​ DOI: https://doi.org/10.1039/DT9840001765 
    ​Details  DOI 
  • 1984 | Journal Article | 
    ​ ​Crystal structure and catalytic properties of a platinum–iridium mixed cluster, [Pt2Ir2(µ-CO)3(CO)4(PPh3)3]​
    Bhaduri, S.; Sharma, K. R.; Clegg, W.; Sheldrick, G. M.   & Stalke, D. ​ (1984) 
    Dalton Transactions, pp. 2851​-2853​.​ DOI: https://doi.org/10.1039/DT9840002851 
    ​Details  DOI 
  • 1983 | Journal Article | 
    ​ ​Reaction of triruthenium dodecacarbonyl with nitrobenzene and structure of µ3-phenylnitrene-triruthenium decacarbonyl, [Ru3(CO)10(µ3-NPh)] : Notes. Reaction of triruthenium dodecacarbonyl with nitrobenzene and structure of µ3-phenylnitrene-triruthenium decacarbonyl, [Ru3(CO)10(µ3-NPh) : Notes​
    Bhaduri, S.; Gopalkrishnan, K. S.; Sheldrick, G. M. ; Clegg, W. & Stalke, D. ​ (1983) 
    Dalton Transactions, pp. 2339​-2341​.​ DOI: https://doi.org/10.1039/DT9830002339 
    ​Details  DOI 

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