02 Methods for Structure Determination 4. Anomalous Dispersion/MAD/MIR Phasing Structure Determination of a Novel Protein by Sulphur SAD Using Novel Crystal Mounting Method Authors: Y. Kitago, N. Watanabe, I. Tanaka Keywords: sulfur, SAD, crystal mounting method Poster Session: 24 Board:
1 Page in the Book of Abstracts: C153 Download Abstract IL MILIONE: a Complet Package for a Global Phasing, from Powders to Proteins Authors: D. Siliqi, A. Altomare, M. C. Burla, R. Caliandro, L. De Caro, B. Carrozzini, G. L. Cascarano, R. Cuocci, C. Giacovazzo, A. G. Moliterni, M. Moustiakimov, G. Polidori, R. Rizzi Keywords: structural determination, software, protein crystallography Poster Session: 24 Board:
2 Page in the Book of Abstracts: C153 Download Abstract OASIS-2004 and Difficult SAD Phasing Authors: H. Fan, Y. Gu, J. Wang, S. Huang, C. Zheng, X. Su, Y. Liang, J. Nan Keywords: SAD, direct methods, protein Poster Session: 24 Board:
3 Page in the Book of Abstracts: C153 Download Abstract A Novel Method to Prepare Iodine Derivatives for In-house Phasing Authors: H. Miyatake, A. Yamano, T. Hasegawa, K. Miki Keywords: iodinated derivative, Cr-Ká X-ray, in house phasing Poster Session: 24 Board:
4 Page in the Book of Abstracts: C153 Download Abstract SAD Phasing at Bijvoet Ratio Below 0.6% Authors: D. Yao, S. Huang, J. Wang, Y. Gu, C. Zheng, H. Fan Keywords: sulfur SAD phasing, direct methods, protein Poster Session: 24 Board:
5 Page in the Book of Abstracts: C154 Download Abstract SAD Phasing Using a Home Source, What is the Limit? Authors: B. Schierbeek, A. Coetzee Keywords: SAD, anomalous scattering, accurate intensity data collection Poster Session: 24 Board:
6 Page in the Book of Abstracts: C154 Download Abstract A new Lanthanide Complex for Solving Protein Structures Using Anomalous Scattering Authors: G. Pompidor, J. Vicat, O. Maury, J. Vicat, R. Kahn Keywords: macromolecular crystallography, heavy atom derivative, anomalous diffraction Poster Session: 24 Board:
7 Page in the Book of Abstracts: C154 Download Abstract Comparative Study of the Binding of Different Gd Complexes in Protein Crystals Authors: R. Kahn, M. Stelter, R. Molina, J. A. Hermoso, J. Vicat, R. Kahn Keywords: macromolecular crystallography, heavy atom derivative, anomalous diffraction Poster Session: 24 Board:
8 Page in the Book of Abstracts: C154 Download Abstract In-house S-SAD and Se-SAD Phasing with Cr-Kalpha Radiation Authors: C. Yang, H. Fan, X. Su, J. Rose, Z.-J. Liu, B. C. Wang, K. Krause, J. W. Pflugrath, J. D. Ferrara Keywords: Cr radiation, sulfur SAD phasing, selenium SAD phasing Poster Session: 24 Board:
9 Page in the Book of Abstracts: C155 Download Abstract 02 Methods for Structure Determination 7. EXAFS and XANES Local Structure of the Metal-oxygen Bonds in ZrO2-CeO2 Nanopowders. Authors: I. O. Fabregas, R. O. Fuentes, D. G. Lamas, M. E. Rapp, N. E. Walsöede Reca, A. F. Craievich, M. C. A. Fantini Keywords: EXAFS, zirconia ceria, nanocrystalline materials Poster Session: 24 Board:
10 Page in the Book of Abstracts: C155 Download Abstract 02 Methods for Structure Determination 10. Structure Prediction: Computational Methods Investigating the Molecular Formation Properties of 4-(2-Oxobenzothiazolin-3-Yl) Butanoic Acid Using Pm3, Am1, Mndo Methods Authors: F. Baysen, E. Baysen Keywords: semiempirical calculations, pm3 am1 mndo, oxobenzothiazolin butanoic acid Poster Session: 24 Board:
11 Page in the Book of Abstracts: C155 Download Abstract Crystal Structure Prediction of Nitrobenzene Derivatives. Authors: I. A. Mossakowska, G. Wojcik Keywords: crystal structure prediction, nitrobenzene derivatives, polymorphs Poster Session: 24 Board:
12 Page in the Book of Abstracts: C155 Download Abstract Structural Modeling of Sterol Carrier Protein-2 from Plants Authors: L. Viitanen, T. A. Salminen Keywords: protein modelling, protein lipid complexes, protein structure comparison Poster Session: 24 Board:
13 Page in the Book of Abstracts: C156 Download Abstract Powder Diffraction and Crystal Structure Prediction: A Two-Way Relationship? Authors: L. Vella-Zarb, J. Cameron, M. Tremayne Keywords: structure prediction, powder diffraction, low temperature Poster Session: 24 Board:
14 Page in the Book of Abstracts: C156 Download Abstract Can a Computational Search Predict Complications in Single Crystal Growth? Authors: S. A. Barnett, S. Price, D. Tocher Keywords: prediction, crystal growth, organic compounds Poster Session: 24 Board:
15 Page in the Book of Abstracts: C156 Download Abstract Binding Pocket Shape Analysis for Protein Function Prediction Authors: A. Kahraman, J. M. Thornton Keywords: bioinformatics, function prediction, active site recognition Poster Session: 24 Board:
16 Page in the Book of Abstracts: C156 Download Abstract 03 Computers in Analysis, Molecular Modelling and Molecular Design 2. Atomic Displacement Analyses and Variable Temperature Analyses Combined Experimental and Theoretical Studies of Solid State Proton Migration. Authors: D. M. S. Martins, C. A. Morrison, C. R. Pulham, C. C. Wilson Keywords: hydrogen bond, solid state, computational chemistry Poster Session: 24 Board:
17 Page in the Book of Abstracts: C165 Download Abstract 03 Computers in Analysis, Molecular Modelling and Molecular Design 5. Materials Design Effect of Nanoscale Surface Modification on Interfacial Adhesion: a Theoretical Modelling Study Authors: I. Yarovsky, D. Henry, E. Evans Keywords: adhesion, surface modification, molecular modelling Poster Session: 24 Board:
18 Page in the Book of Abstracts: C166 Download Abstract Modeling of Crystal Structures of Materials: Which Goals Can Be Achieved? Authors: T. Timofeeva, B. B. Averkiev, T. L. Kinnibrugh, M. Y. Antipin Keywords: crystal structure modelling, force fields, crystalline materials Poster Session: 24 Board:
19 Page in the Book of Abstracts: C166 Download Abstract A Global Search for the Optimal Bandstructure for Thermoelectric Applications Authors: L. Lykke, J. Sofo, B. B. Iversen, G. K. H. Madsen Keywords: DFT, band structure, transport properties Poster Session: 24 Board:
20 Page in the Book of Abstracts: C166 Download Abstract 03 Computers in Analysis, Molecular Modelling and Molecular Design 6. Structure Simulations: Inorganic Crystals Computer Modeling of Local Structure and Properties of Oxide Solid Solutions with NaCl Type Structure. Authors: T. Petrova, V. S. Uruosv, N. N. Eremin Keywords: solid solution, computational modelling, mixing properties Poster Session: 24 Board:
21 Page in the Book of Abstracts: C166 Download Abstract The Vibrational Properties of Katoite Ca3Al2[(OH)4]3: a Periodic Ab-initio Study Authors: R. Dovesi, R. Orlando, F. Pascale, J. Torres Keywords: ab initio calculations, hydrogernet, vibration Poster Session: 24 Board:
22 Page in the Book of Abstracts: C167 Download Abstract 04 Crystallography of Biological Macromolecules 2. Enzymes and Enzyme Catalysis Crystal Structures of Serine Racemase from S. pombe Authors: M. Goto, R. Omi, I. Miyahara, K. Hirotsu Keywords: three dimensional protein structure, enzyme activity mechanism, racemases Poster Session: 24 Board:
23 Page in the Book of Abstracts: C199 Download Abstract Crystal Structures of Formaldehyde Dehydrogenase Complexed with Inhibitors Authors: T. Umeda, Y. Kusakabe, N. Tanaka, K. Ito, T. Yoshimoto, K. T. Nakamura Keywords: crystal structure, formaldehyde dehydrogenase, alchol dehydrogenase Poster Session: 24 Board:
24 Page in the Book of Abstracts: C199 Download Abstract Molecular Basis for Tay-Sachs Revealed by the Crystal Structure of Human β-HexosaminidaseA Authors: M. J. Lemieux, B. L. Mark, M. M. Cherney, S. Knapp, D. L. Mahuran, M. N. G. James Keywords: enzyme mechanism, glycosyl hydrolases, neurobiology Poster Session: 24 Board:
25 Page in the Book of Abstracts: C199 Download Abstract Structural Basis for the Induced Fit, Substrate Recognition, and Mechanism of Threonine Synthase Authors: R. Omi, M. Goto, I. Miyahara, K. Hirotsu Keywords: three dimensional protein structure, enzyme catalysis, conformational change Poster Session: 24 Board:
26 Page in the Book of Abstracts: C199 Download Abstract Structure and Mutational Analysis of Trypanosoma brucei Prostaglandin F2α Synthase Authors: Y. Kusakari, T. Inoue, Y. Sumii, Y. Okano, B. K. Kubata, Z. Kabututu, H. Matsumura, Y. Kai, S. Sugiyama, K. Inaka, Y. Urade Keywords: aldo keto reductase, prostaglandins, mutational analysis Poster Session: 24 Board:
27 Page in the Book of Abstracts: C200 Download Abstract Crystal Structure of Prostaglandin F2α Synthase from Leshmania major Authors: K. Tokuoka,T. Inoue, Y. Sumii, Y. Kusakari, H. Matsumura, S. Sugiyama, K. Inaka, K.B. Kilunga, Z. Kabututu, S.K. Martin, Y. Urade, Y. Kai Keywords: prostaglandins, X-ray crystal structure, parasites Poster Session: 24 Board:
28 Page in the Book of Abstracts: C200 Download Abstract Structual Evidence of pH-induced Changes of the Reduction Potential of Mavicyanin from Zucchini Authors: K. Kanbayashi, Y. Xie, T. Inoue, Y. Miyamoto, H. Matsumura, K. Kataoka, K. Yamaguchi, M. Nojini, S. Suzuki, Y. Kai Keywords: crystal structure determination, blue copper proteins, structure comparison Poster Session: 24 Board:
29 Page in the Book of Abstracts: C200 Download Abstract Crystal Structure of Rice Rubisco Complexed with NADPH Authors: T. Ogawa, H. Matsumura, H. Ishida, A. Kogami, E. Mizohata, A. Makino, T. Inoue, T. Mae, Y. Kai Keywords: crystal structure determination, photosynthesis, activity and mechanism of enzymes Poster Session: 24 Board:
30 Page in the Book of Abstracts: C200 Download Abstract Crystal Structure of Sulfotransferase from Mycobacterium tuberculosis H37Rv Authors: Y. Kakuta, S. Tanaka, Y. Moriizumi, M. Kimura Keywords: structure of proteins, enzyme structure function, sulfate Poster Session: 24 Board:
31 Page in the Book of Abstracts: C201 Download Abstract Structure of a Class 4 aldo/keto Reductase Authors: A. Henriksen, L. Pedersen, J. G. Olsen, A. Henriksen Keywords: aldo keto reductase, drought resistance, plant aldose reductase Poster Session: 24 Board:
32 Page in the Book of Abstracts: C201 Download Abstract Crystal Structure and Catalytic Regulation of an S-Formylglutathione Hydrolase Authors: K. Mc Auley, I. Cummins, A. Fordham-Skelton, R. Edwards Keywords: hydrolase, protein crystallography, enzyme catalysis Poster Session: 24 Board:
33 Page in the Book of Abstracts: C201 Download Abstract Crystal Structure of m-hydroxybenzoate Hydroxylase from Comamonas testosteroni Authors: H. Yamaguchi, T. Hiromoto, K. Hosokawa, S. Fujiwara Keywords: crystal structure, flavoprotein, substrate recognition Poster Session: 24 Board:
34 Page in the Book of Abstracts: C201 Download Abstract The E. coli PDHc E1 Component Complex with a Reaction Intermediate Analogue Authors: P. Arjunan, M. Sax, A. Brunskill, N. Nemeria, F. Jordan, W. Furey Keywords: thiamine diphosphate, pyruvate dehydrogenase, E1 component Poster Session: 24 Board:
35 Page in the Book of Abstracts: C202 Download Abstract Crystal Structure of Chitin Binding Domain of Chitinase A1 Authors: T. Matsuura, I. Yabuta, T. Yamaguchi, E. Chikaishi, Y. Nagasaki, M. Hara, T. Watanabe, K. Akagi, H. Akutsu, T. Ikegami, A. Nakagawa Keywords: atomic resolution crystallography, glycosyl hydrolases, NMR Poster Session: 24 Board:
36 Page in the Book of Abstracts: C202 Download Abstract Characterization of TenA from Bacillus subtilis: A Thiaminase II Authors: A. Toms, A. Haas, T. P. Begley, S. E. Ealick Keywords: thiamin biosynthesis and degradation, enzyme mechanism, transcriptional activator Poster Session: 24 Board:
37 Page in the Book of Abstracts: C202 Download Abstract Crystal Structure of Inhibitor-Bound Mouse Cytidine Deaminase at 1.5 Ĺ Authors: A. H. Teh, M. Yamamoto, M. Kimura, I. Yamaguchi, N. Tanaka, T. Kumasaka Keywords: cytidine deaminase, alternate conformation, product dissociation Poster Session: 24 Board:
38 Page in the Book of Abstracts: C202 Download Abstract Arabidopsis thaliana Acyl-CoA Oxidase 1 in Complex with AcetoAcetyl-CoA Authors: J. Berglund, L. Pedersen, A. Henriksen Keywords: acylCoA oxidase, beta oxidation, peroxisome Poster Session: 24 Board:
39 Page in the Book of Abstracts: C202 Download Abstract Structural Studies on Sulfurtransferase/Phosphatase Enzymes Authors: D. Bordo, A. Spallarossa, S. Pagani, T. Larson, M. Bolognesi Keywords: sulfurtransferases, phosphatases, rhodanese Poster Session: 24 Board:
40 Page in the Book of Abstracts: C203 Download Abstract Regulation of Sulfolobus solfataricus Uracil Phosphoribosyl-transferase Authors: A. Kadziola, S. Christoffersen, E. Johansson, S. Arent, S. Larsen, K. F. Jensen Keywords: nucleotide metabolism, protein regulation, enzyme catalysis Poster Session: 24 Board:
41 Page in the Book of Abstracts: C203 Download Abstract Crystal Structure of Glutathione-dependent Dehydroascorbate Reductase from Spinach Chloroplast Authors: T. Yadani, S. Kurata, H. Matsumura, T. Inoue, E. Mizohata, T. Shimaoka, C. Miyake, A. Yokota, Y. Kai Keywords: crystal structure, dehydroascorbate, reductase Poster Session: 24 Board:
42 Page in the Book of Abstracts: C203 Download Abstract Snapshots Along the PEPCK Catalytic Pathway. Authors: T. Holyoak Keywords: enzyme catalysis, biological crystallography, metalloenzymes Poster Session: 24 Board:
43 Page in the Book of Abstracts: C203 Download Abstract Crystal Structures of Bacillus cereus AdoP Complexed with Substrates Authors: P. Dessanti, Y. Zhang, F. Sgarrella, S. Allegrini, M. G. Tozzi, S. E. Ealick Keywords: purine nucleoside phosphorylase, substrate specificity, structure comparison Poster Session: 24 Board:
44 Page in the Book of Abstracts: C204 Download Abstract Crystallographic Study of the Archaeal DNA Repair Enzymes: EXOIII and APE Authors: C. Naoe, S. Miyamoto, M. Tsunoda, K. T. Nakamura Keywords: protein crystallization, DNA repair enzymes, archean Poster Session: 24 Board:
45 Page in the Book of Abstracts: C204 Download Abstract Study of Substrate-Complexed Formylglycinamide Ribonucleotide Amidotransferase Authors: M. Morar, R. Anand, S. E. Ealick Keywords: amidotransferase, purine biosynthesis, ATP binding Poster Session: 24 Board:
46 Page in the Book of Abstracts: C204 Download Abstract Structural Studies of Infestin 4, a Factor XIIa Inhibitor Authors: J. Barbosa, I. Campos, A. Tanaka Keywords: infestin, Triatoma infestans, serine protease inhibitor Poster Session: 24 Board:
47 Page in the Book of Abstracts: C204 Download Abstract Structural Studies on 3-hydroxyanthranilate-3,4-dioxygenase Authors: Y. Zhang, K. L. Colabroy, T. P. Begley, S. E. Ealick Keywords: dioxygenase, cupin, enzyme mechanism Poster Session: 24 Board:
48 Page in the Book of Abstracts: C205 Download Abstract Stucture of S. typhimurium Formylglycinamide Ribonucleotide Amidotransferase Authors: R. Anand, A. A. Hoskins, J. A. Stubbe, S. E. Ealick Keywords: formylglycinamide ribonucleotide amidotransferase, ATP grasp motif, protein evolution Poster Session: 24 Board:
49 Page in the Book of Abstracts: C205 Download Abstract Towards the Structure of the BchI Hexameric Complex of Magnesium Chelatase. Authors: J. Lundqvist, M. Hansson, S. Al-Karadaghi Keywords: AAA domain, ATPase, biosynthesis Poster Session: 24 Board:
50 Page in the Book of Abstracts: C205 Download Abstract Crystal Structure of Glutaredoxin of CxxC1 Type from Poplar Authors: Y. Takahashi, H. Unno, T. Hase, M. Kusunoki, N. Rouhier, J.-P. Jacquot Keywords: redox enzyme, protein structure determination, MAD Poster Session: 24 Board:
51 Page in the Book of Abstracts: C205 Download Abstract Crystal Structure of HAV 3C Protease Complexed with a β-lactone Inhibitor: a New Crystal Form of HAV 3C and Its Application for Studying Enzyme-inhibitor Interaction Authors: J. Yin, E. M. Bergmann, M. M. Cherney, M. S. Lall, R. P. Jain, J. C. Vederas, M. N. G. James Keywords: hepatitis, proteases, inhibitors Poster Session: 24 Board:
52 Page in the Book of Abstracts: C206 Download Abstract Crystal Structure of a Protein Disulfide Oxidoreductase from Aquifex aeolicus Authors: G. De Simone, E. Pedone, M. Rossi, S. Bartolucci, C. Pedone Keywords: crystal structure, PDO, thermostable enzymes Poster Session: 24 Board:
53 Page in the Book of Abstracts: C206 Download Abstract Pseudomonas aeruginosa PA3859: From Structure to Function Authors: A. Pesaresi, G. Degrassi, G. Devescovi, V. Venturi, D. Lamba Keywords: P. aeruginosa, carboxylesterase, lysophospholipase Poster Session: 24 Board:
54 Page in the Book of Abstracts: C206 Download Abstract Crystal Structure of a Glycyl Radical Enzyme from Archaeoglobus fulgidus Authors: L. Lehtiö, G. Grossmann, B. Kokona, R. Fairman, A. Goldman Keywords: pyruvate formate lyase, glycerol dehydratase, glycyl radical Poster Session: 24 Board:
55 Page in the Book of Abstracts: C207 Download Abstract Crystal Structure of Dihydropteroate Synthase from Streptococcus pneumoniae Authors: C. Levy, J. Derrick Keywords: folate dependent enzymes, biosynthesis, antifolates Poster Session: 24 Board:
56 Page in the Book of Abstracts: C207 Download Abstract Crystal Structure of NH3-dependent NAD+ Synthetase from Helicobacter pylori Authors: M. Kim, S. H. Eom Keywords: NH3-dependent NAD+ synthetase, drug targets, enzymatic protein Poster Session: 24 Board:
57 Page in the Book of Abstracts: C207 Download Abstract Structural Insights into a Glysoside Hydrolase Family 26 Lichenase Authors: V. A. Money, E. J. Taylor, C. M. G. A. Fontes, H. J. Gilbert, G. J. Davies Keywords: protein ligand complex, glycoside hydrolase, protein structure Poster Session: 24 Board:
58 Page in the Book of Abstracts: C207 Download Abstract Crystal Structure of Methylthioribose-1-phosphate Isomerase from Bacillus subtilis Authors: H. Tamura, H. Matsumura, T. Inoue, H. Ashida, Y. Saito, A. Yokota, Y. Kai Keywords: crystal structure determination, metabolism enzyme, isomerase Poster Session: 24 Board:
59 Page in the Book of Abstracts: C207 Download Abstract Structural and Functional Studies of Carbohydrate Esterase Family 7 Enzymes Authors: I. Krastanova, A. Cassetta, D. Lamba Keywords: macromolecular X-ray crystallography, esterases, MR Poster Session: 24 Board:
60 Page in the Book of Abstracts: C208 Download Abstract Differential Maturation of SUMO Precursors by SUMO-specific Protease, SENP1 Authors: S. W. Au, Z. Xu, K. H. Lam, C. S. F. Chau Keywords: small ubiquitin related modifier (SUMO), sentrin specific protease 1 (SENP1) proteases, sumoylation Poster Session: 24 Board:
61 Page in the Book of Abstracts: C208 Download Abstract High Resolution Structures of Formate Dehydrogenase Mutants from Candida boidinii Authors: K. Schirwitz, A. Schmidt, V. Lamzin Keywords: X-ray protein crystallography, engineering mutagenesis crystallography, protein disorder Poster Session: 24 Board:
62 Page in the Book of Abstracts: C208 Download Abstract 04 Crystallography of Biological Macromolecules 20. NMR Applications to Macromolecule Integration of XAS and NMR Techniques for the Structure Determination of Metallo-proteins. Examples from the Study of Copper Transport Proteins Authors: S. Mangani, L. Banci, I. Bertini Keywords: NMR, XAS, structural genomics Poster Session: 24 Board:
63 Page in the Book of Abstracts: C254 Download Abstract Unraveling the Structures of Antizyme and its Complexes Authors: M. Hackert, D. Carroll, M. Martinez, D. Hoffman Keywords: antizyme, enzyme inhibition, polycations Poster Session: 24 Board:
64 Page in the Book of Abstracts: C255 Download Abstract 04 Crystallography of Biological Macromolecules 21. Time Resolved Studies Structural Studies of a Novel Phosphotriesterase Capable of Degrading Soman Authors: S. Larsen, K. Ratia, B. D. Santarsiero, A. D. Mesecar Keywords: time-resolved, organophosphorus hydrolase, directed-evolution Poster Session: 24 Board:
65 Page in the Book of Abstracts: C255 Download Abstract Studies of Heme Proteins by Time-resolved Crystallography: Allosteric Action and Structural Relaxation Authors: V. Srajer, R. Pahl, J. Knapp, W. Royer, M. Schmidt Keywords: time-resolved Laue diffraction, hemoglobin allostery, protein motions Poster Session: 24 Board:
66 Page in the Book of Abstracts: C255 Download Abstract 04 Crystallography of Biological Macromolecules 22. Structural Genomics Crystal Structure of Conserved Hypothetical Protein YBEY from Escherichia Coli Authors: A. Fedorov, E. Fedorov, W. Shi, T. Ramagopal, S. Almo Keywords: structural genomics, NYSGRC, metalloproteinase Poster Session: 24 Board:
67 Page in the Book of Abstracts: C255 Download Abstract Crystal Structure of Pfu 838710: the First Model of a Pfam CYTH Domain Authors: H. Yang, J. Chang, A. Shah, J. Ng, W. Tempel, F. Schubot, Z. Liu, J. Rose, B.-C. Wang Keywords: CYTH domain, Pyrococcus furiosus, Sca2Structure Poster Session: 24 Board:
68 Page in the Book of Abstracts: C256 Download Abstract Structural Studies of Hyperthermophilic Enzymes from Pyrococcus horikoshii Authors: S. Pletnev, S. Kozlov, A. Wlodawer Keywords: P. horikoshii, thermophilic enzymes, structural genomics Poster Session: 24 Board:
69 Page in the Book of Abstracts: C256 Download Abstract Crystal Structures of pmbA and CsrA: Both Reveal New Folds Authors: C. Rife, H. Axelrod, M. Miller, R. Schwarzenbacher, Q. Xu Keywords: structural genomics, new fold, MAD phasing Poster Session: 24 Board:
70 Page in the Book of Abstracts: C256 Download Abstract Structure of the Bacterial YhcH Protein, a Putative Copper Aminosugar Epimerase Authors: A. Teplyakov, G. Obmolova, G. L. Gilliland Keywords: structural genomics, cupin fold, copper protein Poster Session: 24 Board:
71 Page in the Book of Abstracts: C256 Download Abstract Crystallographic Studies of Several Essential Proteins Concerning the Nucleotide Metabolism in Bacillus subtilis Authors: J. Wang, X.-Y. Liu, Y.-H. Liang, X.-F. Zheng, X.-D. Su Keywords: structural genomics, Bacillus subtilis, nucleotide metabolism Poster Session: 24 Board:
72 Page in the Book of Abstracts: C256 Download Abstract ACTOR Gets an AGENT: Automation for Multiple Instruments Authors: A. Criswell, K. Tesh, C. Stence, W. Li, J. Ziegler, T. Hahn, K. Crane, R. Athay Keywords: automation, robots, structural genomics Poster Session: 24 Board:
73 Page in the Book of Abstracts: C257 Download Abstract Crystal Structures of Sortase B from Staphylococcus aureus and Bacillus anthracis Reveal Catalytic Amino Acid Triad in the Active Site Authors: R. Zhang, R. Wu, G. Joachimiak, S. Mazmanian, D. Missiakas, P. Gornicki, O. Schneewind, A. Joachimiak Keywords: sortase, Bacillus anthracis, structural genomics Poster Session: 24 Board:
74 Page in the Book of Abstracts: C257 Download Abstract The Joint Center for Structural Genomics: A Multi-tiered Approach to Structural Genomics. Authors: M. Elsliger, A. M. Deacon, A. Godzik, P. Kuhn, S. A. Lesley, R. C. Stevens, K. O. Hodgson, J. Wooley, I. A. Wilson Keywords: structural genomics, automation, high-throughput Poster Session: 24 Board:
75 Page in the Book of Abstracts: C257 Download Abstract When Structures of Unknown Proteins are Determinded, What is next? Authors: L. Shuvalova, G. Minasov, S. Rajan, J. S. Brunzelle, X. Yang, W. F. Anderson Keywords: structural genomics, high-resolution protein structures, domain structure Poster Session: 24 Board:
76 Page in the Book of Abstracts: C257 Download Abstract A High-efficiency, Low-cost Platform for Structural Genomics Studies at Peking University Authors: Y. Liang, L. Li, X. Zhang, D. Li, X. Zheng, Y. Dong, P. Liu, D. Xian, J. Nan, J.-W. Wang, H.-F. Fan, X.-D. Su Keywords: structural genomics, BSRF, OASIS-2004 Poster Session: 24 Board:
77 Page in the Book of Abstracts: C258 Download Abstract Progress in the Whole Cell Project of a Model Organism, Thermus thermophilus HB8 Authors: A. Ebihara, N. Nakagawa, M. Kanagawa, S. Satoh, Y. Agari, N. Maoka, H. Iino, A. Kashihara, C. Kuroishi, R. Masui, M. Shirouzu, T. Terada, K. Miki, S. Yokoyama, S. Kuramitsu Keywords: structural genomics, functional genomics, Thermus thermophilus Poster Session: 24 Board:
78 Page in the Book of Abstracts: C258 Download Abstract Structural Proteomics of Proteins Coded by the cag PAI of Helicobacter pylori Authors: G. Zanotti, L. Cendron, A. Seydel, A. Angelini, R. Battistutta Keywords: structural genomics, bacterial pathogenesis, MAD phasing Poster Session: 24 Board:
79 Page in the Book of Abstracts: C258 Download Abstract Trying To Deduce Function From Structural Variability And Conservation Authors: J. Brunzelle, X. Yang, G. Minasov, L. Shuvalova, W. F. Anderson Keywords: structural genomics, conformational change, macromolecular structure Poster Session: 24 Board:
80 Page in the Book of Abstracts: C258 Download Abstract Comprehensive Structure-based Functional Analysis on Transcription Factors Authors: H. Itou, U. Okada, M. Yao, N. Watanabe, I. Tanaka Keywords: structural genomics, transcription factor, X-ray crystal structure determination Poster Session: 24 Board:
81 Page in the Book of Abstracts: C258 Download Abstract TIMomics: Genome-wide Search for Evolutionary Relationships Among TIM (triose-phosphate isomerase) Fold Proteins via Structural Genomics Approaches Authors: X.-D. Su Keywords: structural genomics, TIM barrel, TIMomics Poster Session: 24 Board:
82 Page in the Book of Abstracts: C259 Download Abstract Functional Discoveries from Crystal Structures of Proteins from M. tuberculosis Authors: E. N. Baker, V. L. Arcus, K. Backbro, G. L. Card, J. M. Johnston, N. Koon, J. S. Lott, A. A. Mc Carthy, N. A. Peterson Keywords: structural genomics, Mycobacterium tuberculosis, protein function Poster Session: 24 Board:
83 Page in the Book of Abstracts: C259 Download Abstract Establishing High-throughput Protein Structure Determination Pipeline for Structural Genomics Authors: A. Joachimiak, R. Zhang, Y. Kim, J. Osipiuk, M. Cuff, C. Chang, B. Nocek, A. Binkowski, M. Cymborowski, K. Lazarski, M. Chruszcz, R. Laskowski, J. Thornton Keywords: high throughput, structural genomics, structure determination Poster Session: 24 Board:
84 Page in the Book of Abstracts: C259 Download Abstract 05 Crystallography of Biological Small Molecules 1. Peptides Crystallization of Cytochromes from Thiocapsa roseopersicina Authors: I. Tomcova, I. Kuta Smatanova Keywords: cytochrome c, crystallization, electron transport Poster Session: 24 Board:
85 Page in the Book of Abstracts: C273 Download Abstract New Class of Proteasome 20S Inhibitors: a Crystallographic and Molecular Modelling Study Authors: V. Ferretti, L. Pretto, M. Marastoni, A. Baldisserotto, R. Gavioli Keywords: enzyme inhibitors, molecular conformations, docking Poster Session: 24 Board:
86 Page in the Book of Abstracts: C273 Download Abstract Glycine Zipper Motif in the Association of Helices in a Designed Peptide Authors: S. Ramakumar, NONAME Rudresh, U. A. Ramagopal, G. Madhvi, V. S. Chauhan Keywords: designed peptide, glycine zipper, transmembrane helix Poster Session: 24 Board:
87 Page in the Book of Abstracts: C273 Download Abstract Crystal Structures Puzzle of the DSDH Gramicidin Channel Authors: M. L. Glowka, A. Olczak, J. Bojarska, M. Szczesio, W. L. Duax Keywords: gramicidin polymorphs, double-stranded gramicidin channel, helices handness Poster Session: 24 Board:
88 Page in the Book of Abstracts: C273 Download Abstract Conformation Comparison of μ-Selective Endomorphin-2 with Its C-Terminal Free Acid Authors: Y. In, K. Minoura, T. Ishida Keywords: NMR, X-ray conformation analysis, molecular conformation Poster Session: 24 Board:
89 Page in the Book of Abstracts: C273 Download Abstract New Monocyclic and Acyclic hNK-2 Antagonists Retaining the β-turn Feature Authors: A. Guerri, M. Altamura, P. Dapporto, V. Fedi, A. Giolitti, A. Guidi, C. A. Maggi, P. Paoli, P. Rossi Keywords: molecular scaffold, β-turn, tachykinin Poster Session: 24 Board:
90 Page in the Book of Abstracts: C274 Download Abstract 05 Crystallography of Biological Small Molecules 2. CNS Agents Absolute Configuration of the κ-Agonist Salvinicin A Authors: J. R. Deschamps, D. A. Parrish, T. E. Prisinzano Keywords: κ-opioid receptor , structure, stereochemistry Poster Session: 24 Board:
91 Page in the Book of Abstracts: C274 Download Abstract 05 Crystallography of Biological Small Molecules 4. Steroids Crystal Structures of Cholesterol Derivatives Authors: Y.-J. Park Keywords: cholesteryl ester, cholesteryl carbonate, cholesteryl ether Poster Session: 24 Board:
92 Page in the Book of Abstracts: C274 Download Abstract 05 Crystallography of Biological Small Molecules 6. Other Biosynthetic and Exotic Molecules Xanthone Derivatives: Conformational Study and Development of Force Field Authors: M. Markiewicz, J. Grochowski, P. Serda, T. Librowski, H. Marona, C. Baehtz, M. Knapp, M. Pasenkiewicz-Gierula Keywords: xanthone, ab-initio calculations, synchrotron radiation Poster Session: 24 Board:
93 Page in the Book of Abstracts: C276 Download Abstract 05 Crystallography of Biological Small Molecules 7. Hydrogen Bonding and Included Water Structure Diffraction and Computational Studies of Hydrogen Bonded Base Paired Systems Authors: S. Harte, M. Facchini, C. C. Wilson Keywords: hydrogen bonds, diffraction methods, computation Poster Session: 24 Board:
94 Page in the Book of Abstracts: C276 Download Abstract Polymorphism of Crystalline Amino Acids. The Role of Non-covalent Interactions Authors: E. Boldyreva, S. Goryainov, E. Kolesnik, S. Ivashevskaya, V. Drebushchak, T. Drebushchak, H. Ahsbahs, H. Sowa Keywords: hydrogen bonds, high pressures, low temperatures Poster Session: 24 Board:
95 Page in the Book of Abstracts: C276 Download Abstract Neutron Diffraction Structure of the Complex β-Cyclodextrin Ibuprofen at 15K Authors: G. Le Bas, S. Mason, C. Wilkinson, J. Doucet, T. Prangé, M. Césario Keywords: β-cyclodextrin-ibuprofen, neutron diffraction, order-disorder Poster Session: 24 Board:
96 Page in the Book of Abstracts: C277 Download Abstract 06 Crystallography of Organic Compounds 1. Sugars Concomitant Polymorphs Exhibiting Differences in the Halogen Bonding Contacts Authors: R. Gonnade, A. K. Sanki, M. S. Shashidhar, M. M. Bhadbhade Keywords: halogen bonding, polymorphism, inositol Poster Session: 24 Board:
97 Page in the Book of Abstracts: C279 Download Abstract Hydrogen Bonding study by X-ray Diffraction of Sugars and Aminoacids Authors: M. D. Estrada, M. J. Diánez, A. López-Catro, S. Pérez-Garrido Keywords: sulfonic acids, hydrogen bonds, zwitterions Poster Session: 24 Board:
98 Page in the Book of Abstracts: C279 Download Abstract X-Ray Structure of a Mixed Spiroketal-Xylylene Macrocyclic Receptor Authors: E. Alvarez, J. M. García, E. Rubio, M. I. García, C. Ortiz, F. Lahoz Keywords: carbohydrate structures, macrocycles, receptor structures Poster Session: 24 Board:
99 Page in the Book of Abstracts: C279 Download Abstract Trisaccharide Crystal Structures from X-ray Powder Diffraction and Solution NMR Authors: P. Ochsenbein, P. Sizun, M. El-Hajji Keywords: structure elucidation, powder diffraction, NMR Poster Session: 24 Board:
100 Page in the Book of Abstracts: C279 Download Abstract 06 Crystallography of Organic Compounds 2. Lipids Lipid Model Membranes for Drug Interaction Study Authors: L. P. Cavalcanti, H. Haas, O. Konovalov, T. Gutberlet, G. Fragnetto, I. Torriani Keywords: lipid mesophases, drug interaction, diffraction Poster Session: 24 Board:
101 Page in the Book of Abstracts: C279 Download Abstract Crystal Structure of Chocolate from Powder Diffraction Data Authors: H. Schenk, R. Peschar, M. M. Pop, D. J. A. De Ridder, J. B. van Mechelen, R. A. J. Driessen Keywords: SDPD, chocolate, structure of cocoa butter Poster Session: 24 Board:
102 Page in the Book of Abstracts: C280 Download Abstract 06 Crystallography of Organic Compounds 3. Alkaloids X-ray Analysis as the Important Tool in Controlling Stereoselective Synthesis of Drugs Authors: J. K. Maurin, Z. C Zarnocki, K. Wieteska, W. Wierzchowski Keywords: alkaloids, structure, modelling Poster Session: 24 Board:
103 Page in the Book of Abstracts: C280 Download Abstract Structures of Cocrystals of Peganole with 6-Brompeganole Authors: K. Turgunov, A. Tojiboev, N. Mukarramov, B. Tashkhodjaev, K. M. Shakhidoyatov Keywords: cocrystals, polymorphs, small-molecules single crystals Poster Session: 24 Board:
104 Page in the Book of Abstracts: C280 Download Abstract 06 Crystallography of Organic Compounds 4. Fused Ring Systems Crystal Structures of Fluorescent Bisazomethine Pigments Authors: J. Brüning, J. E. Djanhan, M. Bolte, M. U. Schmidt Keywords: organic pigments, crystal structures, fluorescence Poster Session: 24 Board:
105 Page in the Book of Abstracts: C280 Download Abstract Structure of 19-Hydroxyneohopane Authors: K. Haller Keywords: fused ring system, natural product, hopane Poster Session: 24 Board:
106 Page in the Book of Abstracts: C281 Download Abstract X-ray Investigations of Bicyclic α-methylene-δ-valerolactones Authors: J. Wojciechowski, H. Krawczyk, M. Sliwinski, W. M. Wolf Keywords: δ-valerolactone, crystal structure, NBO Poster Session: 24 Board:
107 Page in the Book of Abstracts: C281 Download Abstract Conformation of Dioxaphosphopin Ring – Structures of 6-Substituted Benzo and Dibenzo [d,f] [1,3,2] Dioxaphosphopin 6-oxide (I) and Sulphide (II). Authors: M. Krishnaiah, J. R. Krishna, V. G. Purank Keywords: organophosphorous compounds, conformation of dioxaphosphopin ring, seven membered hetro ring Poster Session: 24 Board:
108 Page in the Book of Abstracts: C281 Download Abstract N-isopropylamidino-substituted Derivatives of Benzo[b]thiophene-2-carboxanilides and Benzo[b]thieno[2,3- c]quinolones: DNA Binding by Intercalation Authors: G. Pavlovic, I. Jarak, G. Karminski-Zamola, Z. Popovic Keywords: intercalators, heterocyclic compounds, DNA binding Poster Session: 24 Board:
109 Page in the Book of Abstracts: C281 Download Abstract Photooxygenation of Rubrene (5,6,11,12-tetraphenylnaphthacene) Authors: K. Shinashi, I. Oonishi Keywords: rubrene, photooxygenation, PAH Poster Session: 24 Board:
110 Page in the Book of Abstracts: C282 Download Abstract Deuterium Isotope Effect on the Crystal Structures of Pyrene: a Lab XRPD Study Authors: A. Florence, N. Shankland, K. Knight, X. Xu Keywords: pyrene, deuterium effect, powder X-ray diffraction Poster Session: 24 Board:
111 Page in the Book of Abstracts: C282 Download Abstract 06 Crystallography of Organic Compounds 5. Fullerenes and Carbon Cages Single Crystal and the Third Order non-linear of the Adeninium Dinitrate Authors: K. Bouchouit, N. Benali-cherif, B. Sahraoui Keywords: hydrogen bonding, degenerate four wave mixing, third order susceptibilities Poster Session: 24 Board:
112 Page in the Book of Abstracts: C282 Download Abstract In-situ Diffraction Study of C60 Polymerization under High-pressure High-temperature Authors: L. Marques, M. Mezouar, J. L. Hodeau, M. Núńez-Regueiro Keywords: fullerenes, high-pressure X-ray diffraction, polymerization Poster Session: 24 Board:
113 Page in the Book of Abstracts: C282 Download Abstract 06 Crystallography of Organic Compounds 6. Supramolecular Assemblies Ortho-halogeno Piedforts Authors: N. Báthori, L. Bihátsi, P. Bombicz, M. Czugler Keywords: Piedfort association, halogen-halogen interaction, supramolecular chemistry Poster Session: 24 Board:
114 Page in the Book of Abstracts: C282 Download Abstract Crystal Structure of Some Representatives of Fluorenonocrownophanes Authors: M. Botoshansky, Y. Simonov, M. Fonari, N. Lukyanenko, T. Kirichenko, A. Lyapunov Keywords: crown compounds, macrocycles, intermolecular interactions Poster Session: 24 Board:
115 Page in the Book of Abstracts: C283 Download Abstract Crystal Structure of Isosteviol and its Derivatives Authors: D. Bescrovny, A. Gubaidullin, I. Litvinov Keywords: absolute configuration, crystal and molecular structure, hydrogen bonding in organic crystals Poster Session: 24 Board:
116 Page in the Book of Abstracts: C283 Download Abstract Inclusion Compounds from a Decomposing Host: a Cautionary Tale Authors: G. Ramon, M. R. Caira, A. W. Coleman, L. R. Nassimbeni, B. Taljaard Keywords: supramolecular assemblies, host-guest structures, inclusion complexes Poster Session: 24 Board:
117 Page in the Book of Abstracts: C283 Download Abstract Design and Crystallographic Characterization of Multi-Porphyrins Complexes Authors: L. Randaccio, R. De Zorzi, L. Di Costanzo, S. Geremia, R. Lauceri, R. Purrello Keywords: non covalent assembly, porphyrins, sensors Poster Session: 24 Board:
118 Page in the Book of Abstracts: C283 Download Abstract Strychnine and Brucine Self-Assemblies: Structures and Properties Authors: B. Bialonska, Z. Ciunik Keywords: supramolecular assemblies, recognition molecular, alkaloid structures Poster Session: 24 Board:
119 Page in the Book of Abstracts: C284 Download Abstract Polymorphism in an Anti-implantation Agent: A Subtle Interplay of Weak Intermolecular Interactions Authors: D. Chopra, K. Nagarajan, T. N. Guru Row Keywords: polymorphism, intermolecular interactions, NLO Poster Session: 24 Board:
120 Page in the Book of Abstracts: C284 Download Abstract Morphotropism: A Link Between the Similarity and Polymorphism of Organic Crystals Authors: A. Kalman Keywords: isostructurality, morphotropism, polymorphism Poster Session: 24 Board:
121 Page in the Book of Abstracts: C284 Download Abstract The Crystal Structural Variety of Tricyclic Quinazoline Salts Authors: B. Tashkhodjaev, A. Tojiboev, K. K. Turgunov, K. M. Shakhidoyatov Keywords: alkaloid structures, supramolecular assemblies, inclusion phenomena Poster Session: 24 Board:
122 Page in the Book of Abstracts: C284 Download Abstract Macrocyclic Amines and Their Adducts with Acids Authors: T. Borowiak, G. Dutkiewicz, M. Kubicki, M. Pietraszkiewicz, O. Pietraszkiewicz, R. Mattes Keywords: macrocyclic amines, fumaric acid adduct of, one-dimensional supramolecular ribbons Poster Session: 24 Board:
123 Page in the Book of Abstracts: C284 Download Abstract Calix[4]dihydroquinone as Building Blocks in Supramolecular Chemistry Authors: C. Tedesco, I. Immediata, R. Ferro, L. Gregoli, C. Gaeta, P. Neri Keywords: calixarene, supramolecular assemblies, nanotechnology Poster Session: 24 Board:
124 Page in the Book of Abstracts: C285 Download Abstract Molecular and Crystal Structure of Crown Ethers Containing Biphenyl Fragment Authors: O. V. Shishkin, S. V. Shishkina, S. A. Kotlyar, V. V. Yakshin, G. L. Kamalov Keywords: organic molecular structure, crown ethers, crystal structure analysis Poster Session: 24 Board:
125 Page in the Book of Abstracts: C285 Download Abstract Experimental and Theoretical Evaluation of N-H…O Hydrogen Bonds in Alkylamine Oxalate Crystals Authors: K. Ejsmont, J. Zaleski Keywords: alkylamine oxalate, hydrogen bonds, ab initio calculations Poster Session: 24 Board:
126 Page in the Book of Abstracts: C285 Download Abstract Extended Hydrogen Bond Patterns in Small Molecule Crystal Structures: A CSD study Authors: J. Chisholm, S. Motherwell Keywords: hydrogen bond patterns, hydrogen bonds in organic crystals, database search Poster Session: 24 Board:
127 Page in the Book of Abstracts: C285 Download Abstract New Class of Compounds: Quinoidal Tetrazines Authors: A. C. Bényei, B. Bostai, A. Kotschy Keywords: crystal packing, chirality, supramolecular chemistry Poster Session: 24 Board:
128 Page in the Book of Abstracts: C286 Download Abstract Rings, Restraints and Resolving the Superbowl in CRYSTALS Authors: A. J. Edwards Keywords: supramolecular assemblies, model building, refinement disorder Poster Session: 24 Board:
129 Page in the Book of Abstracts: C286 Download Abstract Familial Relationships in Molecular Crystal Structures Authors: T. Gelbrich, M. B. Hursthouse Keywords: software for crystallography, polymorphs, isostructurality Poster Session: 24 Board:
130 Page in the Book of Abstracts: C286 Download Abstract Supramolecular Synthesis of Caffeine Solvates and Cocrystals Authors: R. K. R. Jetti, U. J. Griesser, S. Krivovichev, V. Kahlenberg, D. Bläser, R. Boese Keywords: caffeine, solvent structure, cocrystals Poster Session: 24 Board:
131 Page in the Book of Abstracts: C286 Download Abstract Exploiting Phenyl Embraces and đ-stacking in the Assembly of Supramolecular Arrays of Tetraphenylphosphonium and p-sulfonatocalix[n]arene (n=4,6,8) Authors: A. N. Sobolev, M. Makha, C. L. Raston, A. H. White Keywords: calixarene complexes, crystal engineering, self assembly molecular chemistry Poster Session: 24 Board:
132 Page in the Book of Abstracts: C287 Download Abstract 06 Crystallography of Organic Compounds 10. No sub theme Crystal Structure and Properties of a Tetrakis(tert-butylthio) Butatriene Compound Authors: C. M. Sayil, N. G. Deniz, C. Ibis Keywords: small organic molecules, sulfur compounds, structure of organic compounds Poster Session: 24 Board:
133 Page in the Book of Abstracts: C290 Download Abstract Crystal Structure of a Tetrakis(4-chlorophenylthio) Butatriene Compound Authors: N. G. Deniz, C. M. Sayil, C. Ibis Keywords: sulfur compounds, small organic molecules, structure of organic compounds Poster Session: 24 Board:
134 Page in the Book of Abstracts: C290 Download Abstract Structural Insights of a Potential Inhibition against Leishmania Major Authors: H. B. Napolitano, A. J. Camargo, J. E. Theodoro, J. Ellena, M. Castilho, A. P. Neto Keywords: leishmaniasis, inhibition, phosphoribosyltransferase Poster Session: 24 Board:
135 Page in the Book of Abstracts: C290 Download Abstract Crystal Structures of trans- and cis-octenes Authors: C. Schauerte, C. Buchsbaum, L. Fink, D. W. M. Hofmann, M. U. Schmidt, J. Knipping, R. Boese Keywords: molecular packing, lattice energy calculations, melting point alternation Poster Session: 24 Board:
136 Page in the Book of Abstracts: C290 Download Abstract Influence of the p-substituent for the Diastereomeric Resolution of Carboxylic Acids Authors: N. Marchini, R. Artali, G. Bombieri, C. Bolchi, M. Pallavicini, E. Valoti Keywords: diasteromeric method, chiral discrimination, crystal engineering Poster Session: 24 Board:
137 Page in the Book of Abstracts: C291 Download Abstract Structure by 2D NMR and X-ray crystallography of a triterpene from M. imbricate Authors: A. A. Pimenta Jr., J. Ellena, A. C. Doriguetto, S. R. de Souzae e Silva, G. D. de Fátima Silva, L. C. de Almeida Barbosa Keywords: triterpenes, NMR, X-ray crystallography Poster Session: 24 Board:
138 Page in the Book of Abstracts: C291 Download Abstract The Structure Characterization of Molecules with ESR Spin Labels of Pyroline and Piperidine Type Authors: J. Duskova, K. Teubner, I. Cisarova, J. Labsky, J. Hasek Keywords: spin label, organic compounds, X-ray structure Poster Session: 24 Board:
139 Page in the Book of Abstracts: C291 Download Abstract Crystallization of the Azithromycin 11,12-hydrogenborate. Can we Have the Control? Authors: J. Montejo Bernardo, S. García-Granda, M. Bayod-Jasanada Keywords: crystallization, azithromycin, hydrogenborate Poster Session: 24 Board:
140 Page in the Book of Abstracts: C291 Download Abstract Modelling Disorder in 3,3'-dimethoxybenzil, C16H14O4. Authors: T. R. Welberry, D. J. Goossens, A. P. Heerdegen Keywords: diffuse scattering , molecular flexibility, Monte Carlo simulation Poster Session: 24 Board:
141 Page in the Book of Abstracts: C292 Download Abstract Serendipitous Rediscovery of Three Polymorphs of Benzidine Authors: M. Rafilovich, J. Bernstein Keywords: polymorphs, cocrystals, concomitant crystallization Poster Session: 24 Board:
142 Page in the Book of Abstracts: C292 Download Abstract Structures of Some Hydroxynaphthaldehyde Schiff Bases Authors: A. Ozek, S. Yüce, Ç. Albayrak, M. Odabasoglu, O. Büyükgüngör Keywords: tautomerism, hydrogen bonds, diffraction structure analysis Poster Session: 24 Board:
143 Page in the Book of Abstracts: C292 Download Abstract Two Polymorphs - Which One is Stable at Ambient Conditions? Authors: A. F. Jensen, F. Junager, S. B. Laustsen, P. Rasmussen, C. U. Jessen, H. T. Kornř, J. Bondo Hansen Keywords: polymorphism, phase transition, drug molecule Poster Session: 24 Board:
144 Page in the Book of Abstracts: C292 Download Abstract Epimerization of α-amino nitriles to single stereoisomers in the solid state Authors: A. Uchida, R. Sakurai, T. Hattori, M. Yamaura Keywords: epimerization, solid state isomerization, diastereomeric enrichment Poster Session: 24 Board:
146 Page in the Book of Abstracts: C293 Download Abstract Two oxime derivatives including succinimid and morpholin groups Authors: M. Dincer, N. Ozdemir, I. Yilmaz, A. Cukurovali Keywords: crystal structure, organic molecule, drug action Poster Session: 24 Board:
147 Page in the Book of Abstracts: C293 Download Abstract 3-Methoxy-5-(4-methylphenyldiazenyl) salicylaldehyde and 3-methoxy-5-(2-methylphenyldiazenyl) salicylaldehyde Authors: A. Erdönmez, C. Cüneyt Ersanli, Ç. Albayrak, M. Odabasoglu, C. Kazak Keywords: azo groups , π-π stacking, aromatic ring Poster Session: 24 Board:
148 Page in the Book of Abstracts: C293 Download Abstract Crystal structure of 2-cyclohexyl-5-formyl-6-(4-bromophenyl)imidazo[2,1-b] [1,3,4] thiadiazole Authors: K. V. A. Gowda, G. D. Kolavi, I. M. Khazi Keywords: X-ray crystallography, small molecules, organic compounds, Poster Session: 24 Board:
149 Page in the Book of Abstracts: C293 Download Abstract Structure of 2-[4-(Dimethylamino)phenyl]-4,5-diphenyl-1H-imidazole isopropanol solvate Authors: O. Au-Alvarez, H. Puschmann, J. A. K. Howard, H. Martinez, J. Acevedo Keywords: microwave materials, organic structures, hydrogen bonds Poster Session: 24 Board:
150 Page in the Book of Abstracts: C294 Download Abstract Substituents at Oxygen Influence N,O-Distances in Thiohydroxamates Authors: I. Svoboda, H. Fuess, S. Altermann, T. Bergsträsser, N. Schneiders, J. Hartung Keywords: heterocyclic compounds, single crystal X-ray diffraction, nitrogen oxygen bond Poster Session: 24 Board:
151 Page in the Book of Abstracts: C294 Download Abstract X-ray induced radiation damage in taurine – a combined X-ray and Raman study Authors: J. A. Beukes, F. Mo Keywords: diffraction, radiation damage, Raman spectroscopy Poster Session: 24 Board:
152 Page in the Book of Abstracts: C294 Download Abstract Crystal Structure of 2-Nitro-3,4,4-trichloro-1-mono(dodecyl thio)-1-mono[(4-fluorophenyl)piperazine]-1,3-butadiene Compound Authors: F. Ozkok, N. G. Deniz, M. C. Sayil, C. Ibis Keywords: small organic molecules, structure of organic compounds, sulfur compounds Poster Session: 24 Board:
153 Page in the Book of Abstracts: C294 Download Abstract 07 Crystallography of Organometallic, Co-ordination and Main Group Compounds 7. Bio-inorganic Structures Palladium(II) and Platinum(II) Complexes with Tridentate Iminophosphine Ligands and their Phosphine Derivatives; Synthesis and Structural Studies Authors: J. Lennon, O. M. Ni Dhubhghaill, M. G. B. Drew Keywords: coordination chemistry, crystallographic structure, bioinorganic compounds Poster Session: 24 Board:
154 Page in the Book of Abstracts: C311 Download Abstract 08 Structure/Property Relationship 7. Analysis of Atomic Displacement Parameters Atomic Displacement Parameters and Specific Heat of p-Dichlorobenzene Polymorphs between 10 and 230 K Authors: T. Aree, M. Hostettler, K. W. Törnroos, D. Chernyshov, H.-B. Bürgi Keywords: atomic displacement parameters, specific heat, polymorphs Poster Session: 24 Board:
155 Page in the Book of Abstracts: C328 Download Abstract Anisotropic Displacement Parameters for Normal Mode Analysis: Which Refinement is Needed? Authors: T. Luthi Nyffeler, K. Ogawa, H.-B. Buergi Keywords: normal mode analysis, charge density analysis, anisotropic displacement parameters Poster Session: 24 Board:
156 Page in the Book of Abstracts: C328 Download Abstract 08 Structure/Property Relationship 8. Intermolecular Interactions Intermolecular Interaction and Molecular Dynamics in Carboxylic Acid Crystals Authors: V. D. Danchuk, A. P. Kravchuk, G. O. Puchkovska Keywords: intermolecular interactions, computer simulation, carboxylic acids Poster Session: 24 Board:
157 Page in the Book of Abstracts: C328 Download Abstract Synthesis, Crystal Structures and Dielectric Properties of the Novel Linear High k Molecular Materials Authors: A. Zakrassov, Y. Sheynin, S. Berger, M. Botoshansky, A. Keren, M. Kaftory Keywords: high k linear molecular materials, cf and cv measurements, dielectro-structural correlation Poster Session: 24 Board:
158 Page in the Book of Abstracts: C328 Download Abstract Cl...Cl Interactions in Dichloromethane Authors: M. Podsiadlo, A. Katrusiak Keywords: high-pressure X-ray diffraction, halogens, crystallization crystallography Poster Session: 24 Board:
159 Page in the Book of Abstracts: C329 Download Abstract Molecular Packing Preferences of “Bridge-Flipped“ Isomeric Molecules Authors: W. H. Ojala, C. R. Ojala, A. M. Brigino, J. E. Engebretson, T. L. Deal, H. M. Sexe, J. M. Smieja, V. M. Solomon Keywords: intermolecular interactions and packing in small molecule crystals, disordered molecular crystals, cocrystals Poster Session: 24 Board:
160 Page in the Book of Abstracts: C329 Download Abstract A conserved core in the SufE Sulfur-acceptor Protein Mediates Interdomain Interactions in Variety of Redox Protein Complexes Authors: A. P. Kuzin, S. Goldsmith-Fishman, W. C. Edstrom, J. Benach, R. Shastry, R. Xiao, T. B. Acton, B. Honig, G. T. Monterlione, J. F. Hunt Keywords: northeast structural genomics consortium, SufE er30, IscU IscS X-Ray Poster Session: 24 Board:
161 Page in the Book of Abstracts: C329 Download Abstract Halogen-substituted Drugs and their Intermolecular Interactions Authors: P. W. Codding Keywords: structural systematics, drug design, halogens Poster Session: 24 Board:
162 Page in the Book of Abstracts: C329 Download Abstract Increasing Thermostability of N-carbamoyl-D-amino Acid Amidohydrolase by Introducing Additional Intermolecular Disulfide Bridges Authors: W.-C. Wang, W.-C. Chiu, C.-Y. Chen, J.-Y. You Keywords: N-carbamoyl-D-amino acid amidohydrolase, disulfide linkages, thermostability Poster Session: 24 Board:
163 Page in the Book of Abstracts: C330 Download Abstract How Close Can Halogen Atoms Get in a Crystal - Triphenylmethylbromide Authors: C. Besnard, F. Camus, M. Christensen, M. Fleurant, A. Fitch, P. Pattison, M. Schiltz Keywords: halogen contacts, phase transition, polymorphism Poster Session: 24 Board:
164 Page in the Book of Abstracts: C330 Download Abstract 4-membered Metallodithiophosphinate Rings - Flat or Puckered? Authors: C. Esterhuysen, G. J. Kruger, G. Blewett, H. G. Raubenheimer Keywords: conformation rings, intermolecular interactions, computer simulation of structure Poster Session: 24 Board:
165 Page in the Book of Abstracts: C330 Download Abstract Keto Forms in Schiff Bases of Salicylaldehydes: Structural and Theoretical Aspects Authors: S. Chatziefthimiou, Y. Lazarou, E. Hadjoudis, I. M. Mavridis Keywords: density functional theory, photochromism, tautomerism Poster Session: 24 Board:
166 Page in the Book of Abstracts: C330 Download Abstract Role of Self-Association in Proton Tautomerism of Salicylideneanilines Authors: K. Ogawa, T. Fujiwara, J. Harada Keywords: proton tautomerism, self-association, salicylideneanilines Poster Session: 24 Board:
167 Page in the Book of Abstracts: C330 Download Abstract The First Observation of All Six Elastic Constants in Tetragonal Hen Egg-white Lysozyme Crystals Authors: H. Koizumi, M. Tachibana, K. Kojima Keywords: ultrasonics, elastic properties, protein crystals Poster Session: 24 Board:
168 Page in the Book of Abstracts: C331 Download Abstract 5,5’-Disubstituted-3,3’-Methanediyl--bis-Indoles as Potential Antitumorals Authors: I. Wolska, D. Maciejewska Keywords: anticancer compounds, 5‚5’-disubstituted-3‚3’-methanediyl-bisindoles, X-ray single-crystal diffraction Poster Session: 24 Board:
169 Page in the Book of Abstracts: C331 Download Abstract Intermolecular Interactions in 1,1’-Binaphthyl, Polymorphs and Symmetry Breaking Authors: I. Sainz-Diaz, A. P. Martín-Islán, J. H. E. Cartwright, A. Hernández-Laguna Keywords: 1‚1’-binaphthyl, intermolecular interactions, chiral recognition Poster Session: 24 Board:
170 Page in the Book of Abstracts: C331 Download Abstract Experimental and Theoretical Study of Weak Interactions in Simple Molecular Solids Authors: B. Civalleri, D. Viterbo, R. Bianchi, G. Croce, M. Milanesio, R. Orlando Keywords: hydrogen bond, weak interactions, ab-initio calculations Poster Session: 24 Board:
171 Page in the Book of Abstracts: C331 Download Abstract Orientations of Axially Coordinated Ligands in Model Systems of Cytochromes Authors: V. B. Medakovic, M. K. Milcic, A. A. Rakic, S. D. Zaric Keywords: ligands, porphyrins, cytochromes Poster Session: 24 Board:
172 Page in the Book of Abstracts: C332 Download Abstract CH/π Interactions between Chelate and Phenyl Rings in Acetylacetonato Complexes Authors: M. K. Milcic, V. B. Medakovic, N. Juranic, S. D. Zaric Keywords: C-H/π interactions, DFT, chelates Poster Session: 24 Board:
173 Page in the Book of Abstracts: C332 Download Abstract 08 Structure/Property Relationship 13. Hydrogen Bonding Studies The Nature of the HB. 1. HB Empirical Rules from Crystal Structure Correlations Authors: G. Gilli, V. Ferretti, V. Bertolasi, P. Gilli Keywords: hydrogen bond, PA/pKa equalization, chemical leitmotifs Poster Session: 24 Board:
174 Page in the Book of Abstracts: C338 Download Abstract The Nature of the HB. 2. Predicting HB Strength by the pKa Slide Rule Authors: L. Pretto, P. Gilli, V. Ferretti, G. Gilli Keywords: hydrogen bond, PA/pKa equalization, pKa slide rule Poster Session: 24 Board:
175 Page in the Book of Abstracts: C338 Download Abstract Proton Migration In Hydrogen Bonded Donor-Acceptor Complexes Authors: C. K. Spanswick, A. Parkin, C. R. Pulham, C. C. Wilson Keywords: hydrogen bond, intermolecular interactions, variable temperature Poster Session: 24 Board:
176 Page in the Book of Abstracts: C339 Download Abstract Multi-temperature Neutron & X-ray Studies of Hydrogen Bonded Molecular Complexes Authors: M. Adam, I. D. H. Oswald, A. Parkin, S. Parsons Keywords: neutron crystallography, hydrogen bonds, variable temperature Poster Session: 24 Board:
177 Page in the Book of Abstracts: C339 Download Abstract Proton Sponges of 1,2-Bis(di-R-aminomethyl)benzene Type Authors: E. Bartoszak-Adamska, B. Brzezinski, H. Urjasz, M. Jaskolski Keywords: proton sponges, N-H...N hydrogen bond, conformation Poster Session: 24 Board:
178 Page in the Book of Abstracts: C339 Download Abstract Ordering of Hydrogen Bonds in High-Pressure Low-Temperature Ices Authors: Y. Cai, H.-K. Mao, P. C. Chow, J. S. Tse, Y. Ma, S. Patchkovskii, J. F. Shu, V. Struzhkin, R. J. Hemley, H. Ishii, C. C. Chen, I. Jarrige, C. T. Chen, S. R. Shieh, E. P. Huang, C. C. Kao Keywords: hydrogen bonds, electronic structure, X-ray inelastic scattering Poster Session: 24 Board:
179 Page in the Book of Abstracts: C339 Download Abstract The Crystal Structure of Tetraformylethane Authors: D. Semmingsen, T. Gustafsson, S. Nordenson Keywords: hydrogen bond, superstructure, organic molecule Poster Session: 24 Board:
180 Page in the Book of Abstracts: C340 Download Abstract Computing the Solid-state: Novel Plane-wave DFT Approaches to Hydrogen Bonding Authors: C. C. Wilson, D. S. Middlemiss, C. A. Morrison Keywords: hydrogen bond, ab initio periodical calculations, structural change Poster Session: 24 Board:
181 Page in the Book of Abstracts: C340 Download Abstract Conformational Database Study on the Intramolecular NH...đ Interaction Authors: C. Bazzicalupi, P. Dapporto, S. Giachetti Keywords: weak interactions, π-cloud, databases study Poster Session: 24 Board:
182 Page in the Book of Abstracts: C340 Download Abstract 09 Crystal Engineering 1. General Applications and Strategy Investigating Weak Interactions in Pharmaceutical Co-crystal Systems Authors: P. Gavan, N. Blagden, C. Seaton, I. Grimsey, P. Marshall Keywords: co-crystals, weak interactions, pharmaceuticals Poster Session: 24 Board:
183 Page in the Book of Abstracts: C353 Download Abstract Design and Synthesis of Co-crystals: From Molecular Sense to Supramolecular Sensibility Authors: C. B. Aakeröy Keywords: hydrogen bonds, co-crystals, molecular recognition Poster Session: 24 Board:
184 Page in the Book of Abstracts: C353 Download Abstract Crystal Engineering of Arylammonium Perhalometallates Authors: M. Rademeyer, C. Tsouris Keywords: non-covalent interactions, organic-inorganic hybrids, crystal engineering Poster Session: 24 Board:
185 Page in the Book of Abstracts: C353 Download Abstract Towards Electrochemical Artificial Muscles: A Supramolecular Machine Based on One-Dimensional Copper-containing Organophosphonate System Authors: S.-J. Fu, K. J. Lin Keywords: copper, artificial muscles, supramolecular chemistry Poster Session: 24 Board:
186 Page in the Book of Abstracts: C353 Download Abstract 09 Crystal Engineering 2. Organic Compounds Moleculary Designed Functional Materials; Can We Really Control their Supramolecularity? Authors: S. F. Alshahateet, E. H. E. Lau, F. Kooli, R. B. H. Tan, P. S. Chow Keywords: inclusion compounds, host, crystal structure Poster Session: 24 Board:
187 Page in the Book of Abstracts: C353 Download Abstract Interactions of Supramolecular Synthons Formed by Secondary Propargylic Alcohols Authors: M. A. Hyacinth, G. Gao, L. Bin, M. Sabat, L. Pu Keywords: supramolecular chemistry, crystal engineering, organic compounds Poster Session: 24 Board:
188 Page in the Book of Abstracts: C354 Download Abstract Stereochemistry in Crystal Engineering Authors: K. N. Lehane, P. J. Kelly, E. J. A. Moynihan, A. R. Maguire, S. E. Lawrence Keywords: hydrogen bonding, chirality, sulfur Poster Session: 24 Board:
189 Page in the Book of Abstracts: C354 Download Abstract Ringing the Changes with Tetrazole: Hydrogen Bonding Studies Authors: G. M. Rosair, A. Kraft, A. Tominey Keywords: drug binding, hydrogen bonding, heterocyclic compounds Poster Session: 24 Board:
190 Page in the Book of Abstracts: C354 Download Abstract Structure of N,N-dimethylaminopyridinium L-malate Authors: A. Criado, M. D. Estrada, S. Pérez-Garrido, M. J. Diánez, E. de Matos Gomes, M. S. Belsley, C. M. G. Miranda, F. Proenca Keywords: nonlinear optical materials, molecular crystals, crystal engineering Poster Session: 24 Board:
191 Page in the Book of Abstracts: C354 Download Abstract Complexes of Non-chiral Surfactant Molecules with Chiral and Racemic Compounds Authors: E. Marfo-Owusu, K. Okuyama, K. Noguchi Keywords: molecular recognition, crystal engineering, molecular complexes Poster Session: 24 Board:
192 Page in the Book of Abstracts: C354 Download Abstract Spontaneous Resolution of N-sulfonylpyrimidine Compounds Induced by Chemical Modifications Authors: A. Vinjevac, M. Luic, M. Zinic, B. Zinic Keywords: conformational chirality, racemic twinning, pyrimidine nucleobases Poster Session: 24 Board:
193 Page in the Book of Abstracts: C355 Download Abstract 09 Crystal Engineering 3. Inorganic Compounds Highly Fluorinated Silver Carboxylate Layered Structures Authors: L. Brammer, D. Singh Keywords: crystal engineering, coordination polymers, fluorine Poster Session: 24 Board:
194 Page in the Book of Abstracts: C356 Download Abstract 09 Crystal Engineering 4. Organometallic Complexes Trisiloxane-Diols and Cyclosiloxanes with Bulky Substituents on the Si Atoms Authors: H. Stoeckli-Evans, S. Malinovskii, A. T. Vallina Keywords: crystal structures, hydrogen bonding, polymers Poster Session: 24 Board:
195 Page in the Book of Abstracts: C359 Download Abstract 09 Crystal Engineering 7. No sub theme Crystal Packing: Molecular Shape and Intermolecular Interactions Authors: E. Pidcock, W. D. S. Motherwell Keywords: crystal packing, hydrogen bond, databases Poster Session: 24 Board:
196 Page in the Book of Abstracts: C365 Download Abstract 10 Inorganic Crystallography and Geosciences 6. Zeolites (Natural and Synthetic) Gallium Substitution in Alumosilicate Halide Sodalites Authors: T. M. Gesing, M. M. Murshed Keywords: sodalite, gallium, substitution Poster Session: 24 Board:
197 Page in the Book of Abstracts: C382 Download Abstract Na/K and Na/Li Substituted Aluminosilicate Nitrate Cancrinites Authors: C. H. Rüscher, J.-C. Buhl, P. Stünkel, T. M. Gesing Keywords: cancrinite, substitution, synthesis Poster Session: 24 Board:
198 Page in the Book of Abstracts: C382 Download Abstract 12 Surfaces, Interfaces, Liquids and Thin Films 4. X-ray Reflectivity: Instrumentation and Applications The X-ray Reflectometry and the Phase Contrast Methods for Crystal Analysis Authors: A. Kryazhev, A. P. Petrakov Keywords: X-ray analysis, X-ray reflectometry, X-ray crystallography Poster Session: 24 Board:
199 Page in the Book of Abstracts: C410 Download Abstract 12 Surfaces, Interfaces, Liquids and Thin Films 7. Small Angle Scattering ATSAS 2.1 - A Program Suite for Small-angle Scattering Data Analysis Authors: P. Konarev, M. V. Petoukhov, V. V. Volkov, D. I. Svergun Keywords: small angle scattering, data processing software, macromolecules Poster Session: 24 Board:
200 Page in the Book of Abstracts: C411 Download Abstract Probing Intermediate Filament Structure and Assembly with Small-angle X-ray Scattering Authors: A. Sokolova, L. Kreplak, H. Herrmann, T. Aebi, D. I. Svergun, S. V. Strelkov Keywords: intermediate filaments, filament assembly, small angle scattering Poster Session: 24 Board:
201 Page in the Book of Abstracts: C411 Download Abstract Grazing Incidence Small Angle X-Ray Scattering from Nanoparticles : Beyond Classical Analysis Approximations Authors: R. Lazzari, G. Renaud, F. Leroy Keywords: grazing incidence diffraction, SAXS, nanoparticles Poster Session: 24 Board:
202 Page in the Book of Abstracts: C411 Download Abstract USAXS: A Tool to Probe the Structure and Dynamics of Complex Fluids Authors: M. Sztucki, T. Narayanan Keywords: USAXS, complex fluids, microstructure and dynamics Poster Session: 24 Board:
203 Page in the Book of Abstracts: C412 Download Abstract Anomalous SAXS and WAXS for the Structure of Pt/Ru Catalyst Nanoparticles Authors: U-S. Jeng, H.-S. Sheu, Y.-H. Lai, Y.-S. Sun, D.-G. Liu, J.-F. Lee Keywords: anomalous scattering, small angle scattering, nanoparticles Poster Session: 24 Board:
204 Page in the Book of Abstracts: C412 Download Abstract Interface Structure in Solid Oxide Fuel Cells by Anomalous/High-Energy SAXS/WAXS Authors: A. J. Allen, J. Ilavsky, J. Almer, P. Jemian Keywords: small angle scattering, interface structure, solid oxide fuel cell Poster Session: 24 Board:
205 Page in the Book of Abstracts: C412 Download Abstract Structural SAXS Studies of the Human Amyloid Precursor Protein Authors: I. L. Torriani, C. L. P. Oliveira, M. Gralle, C. H. I. Ramos, S. T. Ferreira Keywords: SAXS, human amyloid procursor protein, molecular model reconstruction Poster Session: 24 Board:
206 Page in the Book of Abstracts: C412 Download Abstract 12 Surfaces, Interfaces, Liquids and Thin Films 8. Diffuse Scattering Diffuse scattering of Pt-Rh in Grazing Incidence Authors: C. Steiner, B. Schönfeld, M. M. I. P. vander Klis, G. Kostorz, P. R. Willmott, B. Patterson Keywords: grazing incidence diffraction, alloys, short range order Poster Session: 24 Board:
207 Page in the Book of Abstracts: C412 Download Abstract 12 Surfaces, Interfaces, Liquids and Thin Films 10. Micelles Shape, Polydispersity and Aggregation Number of Alkyl Sulphate Micelles Authors: S. Vass, E. Rétfalvi, T. Gilányi Keywords: micelles, interfaces, scattering Poster Session: 24 Board:
208 Page in the Book of Abstracts: C413 Download Abstract 12 Surfaces, Interfaces, Liquids and Thin Films 13. No sub-theme Hydrophobic Drug Aggregates: Structure and Biology Authors: Y. Frenkel, K. Das, A. D. Clark, P. J. Lewi, E. Arnold Keywords: nanoparticles, pharmacology, microcrystalline domains Poster Session: 24 Board:
209 Page in the Book of Abstracts: C416 Download Abstract A First Principles Study of Stacking Fault and Surface Energies in Magnesium Authors: A. E. Smith, S. Homolya Keywords: ab initio calculations, stacking faults, energy calculations Poster Session: 24 Board:
210 Page in the Book of Abstracts: C416 Download Abstract 28 Art, Cultural Heritage and Crystallography 2. Crystallography and Art Stained Glass of Crystals Authors: E. Lemus-Fuentes Keywords: phase transition, specific heat, spectrum analysis Poster Session: 24 Board:
211 Page in the Book of Abstracts: C493 Download Abstract Crystallography and Art in Kiel, and elsewhere Authors: W. Depmeier, V. Eliasberg Keywords: scientific popularization, art and science, science and art Poster Session: 24 Board:
212 Page in the Book of Abstracts: C493 Download Abstract Knowledge and Art from Crystallography Images Authors: C. Temperini, F. D'Aprile, A. Amorese Keywords: crystals, symmetry, perfection Poster Session: 24 Board:
213 Page in the Book of Abstracts: C493 Download Abstract Symmetry in the Life of the Aurčs Chaouia Tribes (Algeria) Authors: N. Benali-Cherif Keywords: chaouia, Aurčs, symmetry Poster Session: 24 Board:
214 Page in the Book of Abstracts: C494 Download Abstract The Production History of Naples Yellow and the Discoloration of the Blue Pigment Smalt Authors: H. Schenk, J. Dik, R. Peschar Keywords: Naples Yellow, pigment analysis, smalt Poster Session: 24 Board:
215 Page in the Book of Abstracts: C494 Download Abstract
This is an archive of the official website for the IUCrXX Congress at Florence in 2005. Some images and text may be missing and some links no longer work.
