Acta Crystallographica Section A
Acta Crystallographica
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Volume 60| Part a1

ISSN: 2053-2733

August 2004 issue

Abstracts of the 22nd European Crystallography Meeting

Budapest, Hungary, 26-31 August 2004

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abstracts

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Electron density determination under not ambient conditions

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Negative thermal expansion materials

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Charge densities of periodic and aperiodic crystals as studied by the maximum entropy method

S. van Smaalen and L. Palatinus

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Microfocus diffraction with X-ray synchrotron radiation

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Statistical methods in protein crystallography

R. J. Read, A. J. McCoy and L. C. Storoni

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Self-reassembly in the organic solid state

J. Atwood, L. J. Barbour and Á. Jerga

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Spin cross-over complexes: structures and photomagnetism of high spin, low spin and metastable states and the LIESST effect

J. A. K. Howard, V. A. Money, J. Elhaik, M. A. Halcrow, J. Sánchez Costa, S. Marcén and J.-F. Létard

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Phasing with SHELX

G. M. Sheldrick

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Quantitative electron diffraction structure analysis

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Novel structures in 'simple' metals

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An analysis of the 'resonance-assisted hydrogen bond' (RAHB) concept and its application to pyrazole clusters

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Robotics and e-science; their impact on crystallography

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Neutron scattering at high pressure

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Molecular infection: the invasion complex between internalin of Listeria monocytogenes and human E-cadherin

W.-D. Schubert, T. Wollert, C. Urbanke and D. W. Heinz

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From crystal structure to molecular recognition principles: mining in crystal data as a prerequisite for drug design

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In vitro protein ligation and its application in structural analysis of lipidated proteins

A. Rak, O. Pylypenko, T. Durek, A. Watzke, S. Kushnir, L. Brunsveld, H. Waldmann, S. R. Goody and K. Alexandrov

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A new protein-expression platform based on a eukaryotic parasite Leishmania tarentolae

R. Breitling, S. Kushnir, N. Callewaert, R. Pietrucha, R. Contreras, S. M. Beverley and K. Alexandrov

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Generation of phosphorylated proteins for structural studies

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Differences in the folding robustness of two variants of green fluorescent protein

J.-D. Pédelacq

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From gene to protein automatically. A platform technology for systematic, automated and high-throughput protein expression and purification

G. Cameron, R. Mount and K. Auton

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Refolding, purification and crystallisation of a malaria antigen, AMA1 from Plasmodium falciparum

A. Batchelor, T. Bai and A. Gutpa

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Automation of macromolecular crystallography data collection at the ESRF

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Automated crystal screening for high-throughput X-ray crystallography at Stanford Synchrotron Radiation Laboratory

A. M. Deacon, A. E. Cohen, P. J. Ellis, S. McPhillips, T. M. McPhillips, M. D. Miller, R. P. Phizackerley, J. Song, S. M. Soltis, I. Tsyba, H. van den Bedem, G. Wolf and Z. Zhang

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Detection of protein crystals frozen in loop-shape holders

V. S. Lamzin and S. B. Pothineni

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Searching for polymorphs: a novel automated parallel crystallisation and X-ray powder diffraction system

A. Johnston, A. Florence, N. Shankland and S. L. Price

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A fully automated diffraction system for the small-molecule laboratory

M. Light, M. Hursthouse and Y. Li

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Statistical phase improvement without a solvent boundary

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Automatic protein models with flexible fragments

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Direct location of individual sulfur atoms from weak medium-resolution SAD data

J. É. Debreczeni and G. M. Sheldrick

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CRANK - new methods for automated structure solution

S. Ness, R. A. G. de Graaff, J. P. Abrahams and N. S. Pannu

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MAIN in 2004: model building at 100 residues per minute

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Protein function in the crystalline state

A. Mozzarelli, S. Bettati and S. Bruno

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Adding a fourth dimension to protein structures: intermediates, perturbations and movies.

B. Vallone, D. Bourgeois, A. Arcovito, A. E. Miele, G. Sciara, F. Schotte, M. Wulff, P. Anfinrud and M. Brunori

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Structural characterization of bacterial cytochrome c peroxidases in different redox states: insights on activation and catalytic mechanisms

A. Echalier, G. W. Pettigrew and V. Fülöp

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Catalytic cycle of Plasmodium falciparum lactate dehydrogenase

A. Hadfield, C. Limpkin, J. Read, C. Shammas, D. Shoemark, R. Tranter and L. Brady

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Protein kinetics: relaxations on atomic length scales

M. Schmidt, S. Rajagopal, S. Anderson and K. Moffat

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Adeno-associated virus replication initiator assembly

F. Dyda, A. B. Hickman and D. R. Ronning

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Crystal structure of a SUMOylated target

P. Knipscheer, P. van Dijk, A. Pichler, F. Melchior and T. Sixmaa

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Mutants at the 4th and 5th positions of the sequence d(gcGXYAgc) suggest a variety of the DNA octaplex

W. Adachi, J. Kondo, K. Mitomi, T. Ciengshin, T. Sunami and A. Takénaka

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Conformational variation of the DNA Holliday junction

N. H. Hopcroft, J. H. Thorpe, A. L. Brogden, B. C. Gale and C. J. Cardin

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Molecular basis of telethonin-mediated linkage of the N-terminus of titin within the sarcomeric Z-disc

N. Pinotsis, P. Zou, M. Marino, S. Lange, A. Popov, I. Mavridis, M. Gautel, O. M. Mayans and M. Wilmanns

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Structure of the human outer-mitochondrial membrane monoamine oxidase B at 1.7 Å resolution

A. Mattevi, M. Li, F. Hubalek, D. E. Edmondson and C. Binda

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Structural studies of Imatinib in complex with its targets in CML and GIST: the molecular basis for selectivity and resistance

S. W. Cowan-Jacob

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Click chemistry: an original approach for drug discovery

Y. Bourne, H. C. Kolb, Z. Radic, B. Sharpless, P. Taylor and P. Marchot

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Structure-based drug design of a new class of antibacterial agents

V. Blanc, M. Capet, C. Carrez, A. Genevois-Borelli, J.-P. Guilloteau, J.-P. Martin, M. Mathieu, S. Vincent, S. Wentzler and V. Mikol

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The temptation of inactivity

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Crystal structure of cyanobacterial photosystem II

T. M. Iverson, K. N. Ferreira, K. Maghlaoui, J. Barber and S. Iwata

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Crystal structure of oxido squalene cyclase

R. Thoma, B. D'Arcy, F. Müller, E. Kusznir, M. Stihle, O. Morand and A. Ruf

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Activation of a vinculin binding site (VBS) in the talin rod involves rearrangement of a five-helix bundle

E. Papagrigoriou, A. Gingras, D. R. Critchley and J. Emsley

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Experimental observation of the pentacovalent intermediate in dUTPase: structural snapshots along the reaction coordinate

O. Barábas, V. Pongrácz, J. Kovári, M. Wilmanns and B. G. Vértessy

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Crystal structure of catalase-peroxidase from Mycobacterium tuberculosis

K. A. Brown, T. Bertrand, N. A. J. Eady and J. N. Jones

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Atomic and ultra-high resolution crystallography reveal subtleties in substrate binding

A. Schmidt and V. S. Lamzin

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Using thrombin to study protein–ligand interactions

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Understanding protein–ligand interactions for drug design: a structural perspective

M. T. Stubbs, D. Rauh and G. Klebe

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Structural basis of diverse substrate recognition by PMM/PGM from P. aeruginosa

C. Regni, P. A. Tipton and L. J. Beamer

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Evolutionary links in the metabolic synthesis and degradation of nucleotides: prove and prejudice

O. Mayans, M. Marino, M. Deuss, D. Svergun and R. Sterner

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Rational proteomics: substrate specific fingerprints in SCOR enzymes

W. Duax, L. Habegger, R. Huether and V. Pletnev

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Can topological analysis of intermolecular interactions explain differences in the physico-chemical properties of related chiral compounds?

S. Larsen, H. O. Soresen, A. Ø. Madsen and R. F. Stewart

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Tuning protons in hydrogen bonds: diffraction + temperature = chemistry?

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Intermolecular interactions in molecular materials from the topological analysis of the electron density point of view

M. Souhassou, L. Pretto, P. Gilli, S. Dahaoui, N. Claiser, S. Pillet and C. Lecomte

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Experimental and theoretical electron density and electrostatic properties as a tool for understanding activity of HIV-1 integrase inhibitor precursors

D. Firley, B. Courcot, A. Spasojevic-de Biré, J. M. Gillet, B. Fraisse, F. Zouhiri, D. Desmaele, J. d'Angelo, P. Becker and N. E. Ghermani

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An electrochemically controlled molecular shuttle

K. Wozniak, B. Korybut-Daszkiewicz, R. Bilewicz, A. Wieckowska and S. Domagala

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Charge density studies of some iron nitrosyl complexes

Y. Wang, J. J. Lee and I. J. Hsu

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Electron densities in prototypic antiferromagnets from gamma-ray diffraction

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Invarioms for automated low order data charge density analysis – optimizing conditions

B. Dittrich, M. Messerschmidt, C. B. Hübschle, M. Strumpel and P. Luger

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Investigation of the cytosine–decavanadate interaction from an experimental charge density: a supramolecular arrangement of Na₃V₁₀O₂₈(C₄N₃OH₅)₃(C₄N₃OH₆)₃·10H₂O in the solid state

N. Bosnjakovic-Pavlovic, N. Bouhmaida, A. Spasojevic-de Biré, I. Correia, I. Tomaz, F. Avecilla, J. Pessoa, U. B. Mioc and N. E. Ghermani

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Study of electronic interactions in yttrium and gadolinium-semiquinoato complexes

N. Claiser, M. Souhassou, B. Gillon and C. Lecomte

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The legacy of P.M. de Wolff

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Superspace description of two-dimensional distributions of defects. Application to the analysis of vacancy ordering

L. Elcoro and J. M. Perez-Mato

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Superspace approach applied to the Y series of hexagonal ferrites

I. Orlov, A. Arakcheeva and G. Chapuis

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Modulated charge or orbital ordering in two-dimensional or three-dimensional manganites

O. Pérez, D. Grebille, N. Guiblin, P. Beran, C. Martin, M. Hervieu and R. Retoux

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Modulations in complex structures – two case studies

S. Lidin, C. Pay-Gomez and M. Boström

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Direct imaging of phason-related disorders in decagonal Al–Ni–Co by scanning transmission electron microscopy

E. Abe and S. J. Pennycook

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Growth of metal films on quasicrystals

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Crystallographic defects in approximants of quasicrystals

V. Demange and J. M. Dubois

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Interplay of periodicity and aperiodicity for the physical properties of aperiodic crystals

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Structural ordering of decagonal Al–Co–Ni

W. Steurer, S. Katrych, K. Hassdenteufel, M. Kobas, T. Weber and G. Krauss

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Advances and accuracy considerations on crystal structure refinement using highly dynamical electron diffraction data generated with a parallel electron beam

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The use of nanodiffraction for the structure analysis of beam-sensitive material

U. Kolb and T. Gorelik

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Three-dimensional reconstruction of quasicrystal approximant structures by electron crystallography

X. Zou, Z. Mo, S. Hovmöller, X. Li and K. Kuo

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Charge-density studies on hematite by convergent-beam electron diffraction

R. Theissmann, H. Ehrenberg, H. Fuess, K. Tsuda and M. Terauchi

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Precession electron diffraction, high-resolution microscopy and atom-probe analysis of nano-size precipitates in Al–Zn–Mg industrial alloys

V. Hansen, A. Kverneland, R. Vincent, X. Z. Li, K. Stiller and J. Gjonnes

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Structure determination of the precipitates of AlMgSi alloys by electron diffraction and ab initio calculations

S. J. Andersen, C. D. Marioara, R. Vissers, A. G. Frøseth, P. Derlet and H. W. Zandbergen

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Beyond locating the atoms towards addressing the electronic structure of crystals using advanced transmission electron microscopy

J. Tafto, L. Wu, R. F. Klie and Y. Zhu

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Quantitative electron diffraction in studies of electron distribution in crystals

Y. Zhu, L. Wu, J. Zheng, J. W. Davenport and J. Tafto

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TEM investigation of aerinite, compared with synchrotron and X-ray powder diffraction data

D. Nihtianova, U. Kolb, J. Li and I. Queralt

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Structural investigations of nanocrystalline TiO₂ samples

I. Djerdj, A. M. Tonejc and A. Tonejc

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Study of crystallographic aspects of the formation of pearlite in carbon steels using transmission electron microscopy

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Biomineralization and stability of framboidal greigites

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Crystal chemistry of the divalent cation in the alluaudite structure

F. Hatert and M. Rondeux

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Anti-Loewenstein behaviour in the melilite and sodalite structure types

W. Depmeier and L. Peters

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On the synthesis, crystal chemistry and magnetic properties of rasvumite and related compounds

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Phase diagrams of minerals from density-functional perturbation theory

A. R. Oganov, D. Y. Jung, G. D. Price and M. J. Gillan

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Squeezing magnets: implications for crystallography and geophysics

G. Steinle-Neumann

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Axial ratio and elastic constants of hcp Fe under Earth's core conditions

C. M. S. Gannarelli, D. Alfè and M. J. Gillan

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Acta Cryst. (2004). A60, s49
doi: 10.1107/S0108767304099040