Acta Crystallographica Section A
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FOUNDATIONS
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Volume 71| Part a1

ISSN: 2053-2733

August 2015 issue

Abstracts of the 29th European Crystallography Meeting

Rovinj, Croatia, 23-28 August 2015

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abstracts

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Serial crystallography with X-ray free-electron laser pulses

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Graphene future emerging technology

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Crystal structures of amino acids: investigations into CSD

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Keeping muscle proteins in shape: the moonlighting function of the UNC-45 chaperone

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High-pressure synchrotron radiation crystallography, from organic conductors to chemistry in the lower mantle

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Structure and mechanism of respiratory complex I, a giant molecular proton pump

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Evolution of symmetry-broken states in the pseudo-gap regimes of nickelates and cuprates

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Structure of a bacterial α-macroglobulin reveals mimicry of eukaryotic innate immunity

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Solving chemistry puzzles in molecules and crystals through charge and spin density analyses

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Quasicrystals in soft condensed matter

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Crystallographic studies on correlated electron systems under non-ambient conditions

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Advanced electron crystallography through imaging

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Crystallization and gelation: orthogonal self-assembly far from equilibrium

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Molecular structure and luminescent properties

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Structure determination revisited

G. M. Sheldrick

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Trapping a transient state in DNA mismatch repair: the MutS/MutL sliding clamp loads MutL on DNA

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Molecular mechanisms of RNA polymerase I and III transcription

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Ultrafast dynamics in condensed matter

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Serial synchrotron crystallography experiments at EMBL beamline P14 at PETRA III

T. R. Schneider, G. Bourenkov, C. Gati, H. N. Chapman, L. Redecke, U. Zander, J. A. Marquez, F. Cipriani and T. R. Schneider

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The long-wavelength macromolecular crystallography beamline I23 at Diamond Light Source

R. Duman, A. Wagner and V. Mykhaylyk

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In vacuo X-ray data collection from graphene-wrapped protein crystals

A. J. Warren, A. D. Crawshaw, J. Trincao, P. Aller, S. Alcock, I. Nistea and G. Evans

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Sulfur SAD phasing at the Photon Factory macromolecular crystallography beamlines in Japan

Y. Yamada, N. Matsugaki, D. Liebschner, M. Hiraki, A. Harada, M. Senda, H. Makio and T. Senda

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3-D data collection strategy accounting radiation damage

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High-resolution native structure analyses of supramacromolecular complexes susceptible to radiation damage

H. Ago, K. Hirata, Go Ueno, M. Yamamoto, K. Shinzawa-Itoh, T. Tsukihara, S. Yoshikawa, M. Suga, F. Akita and J.-R. Shen

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Data processing for serial crystallography: recent developments in CrystFEL

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Improving resolution in serial crystallography

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Identification of rogue datasets in serial crystallography

G. Aßmann and K. Diederichs

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Phase retrieval for randomly terminated finite crystals

J. P. J. Chen, R. A. Kirian, R. J. Bean, K. R. Beyerlein, M. Barthelmess, C. H. Yoon, F. Wang, F. Capotondi, E. Pedersoli, A. Barty, H. N. Chapman, P. J. Bones, R. D. Arnal, R. P. Millane and J. C. H. Spence

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DIMPLE: a difference map pipeline for the rapid screening of crystals on the beamline

R. Keegan, M. Wojdyr, G. Winter and A. Ashton

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Automated structure solution from multiple data sets

S. Panjikar, M. Weiss and V. Lamzin

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Analysis of multi-crystal datasets with xia2

R. J. Gildea, G. Winter and G. Evans

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MoRDa, an automatic molecular replacement pipeline

A. Vagin and A. Lebedev

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Automated solutions for fragment screening at the HZB MX beamlines

K. M. Sparta, U. Mueller, M. S. Weiss, M. Ühlein, F. Huschmann, J. Schiebel, A. Heine and G. Klebe

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ARCIMBOLDO, an ab initio approach to MR phasing

I. Uson, M. Sammito, C. Millán and R. J. Borges

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ARP/wARP 7.5 and beyond

V. S. Lamzin, P. Heuser, J. Pereira and N. Petersen

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Pitfalls of crystallographic reasoning, and linking crystallographic model and data quality

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Advances in synchrotron data collection protocols for experimental phasing

A. D. Finke, T. Weinert, E. Panepucci, C. Fensburg, C. Vonrhein, G. Bricogne, V. Olieric and M. Wang

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How well do we understand macromolecular crystals?

A. Thorn, R. Nicholls and G. Murshudov

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New structures of Thermotoga maritima integral membrane pyrophosphatase suggest a conserved coupling mechanism for proton and sodium transport

A. Goldman, J. Kellosalo, C. Wilkinson, T. Kajander and Y.-J. Sun

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Effector proteins from pathogenic bacteria: focus on kinases

M. Cygler and A. M. Grishin

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An integrative approach targeting phosphatase-substrate complexes for new cancer drug design strategy

A. H. Wang, K.-E. Chen, S.-Y. Lin, M.-R. Ho, C.-C. Chou and T.-C. Meng

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Towards a generalised approach for the time-resolved crystallographic study of enzymes

D. C. F. Monteiro, V. Patel, C. P. Bartlett, S. Nozaki, T. D. Grant, J. A. Gowdy, G. S. Thompson, A. P. Kalverda, E. H. Snell, H. Niki, A. R. Pearson and M. E. Webb

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High-resolution structure and substrate and ion translocation mechanism of a di-carboxylate transporter

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Structure, function, and inhibitors of the acid-gated Helicobacter pylori urea channel, an essential component for acid survival and chronic infection

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Membrane-bound pyrophosphatase: A primary proton pump

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General mechanism of function of TIR domains

B. Kobe, T. Ve, S. Williams, X. Zhang, Li Wan, M. Alaidarous, M. Bernoux, K. H. Sohn, J. Jones, M. Landsberg and P. Dodds

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Covalent host-targeting by thioester domains of Gram-positive pathogens

M. Walden, J. M. Edwards, A. M. Dziewulska, R. Bergmann, G. Saalbach, M. Rohde, U. Schwarz-Linek and M. J. Banfield

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Translational regulation of gene expression by Lin28 and Roquin

U. Heinemann, Y. Murakawa, M. Landthaler, F. Mayr and A. Schütz

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Recombinant multiprotein complex production: identification of a novel building block of the general transcription factor TFIID

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When RNP meets RNP: the signal recognition particle and the ribosome

K. Wild, G. Kempf, J. T. Grotwinkel, B. Segnitz and I. Sinning

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From sequence to nanostructure: a critical base pair in RNA k-turns that confers folding and structural characteristics, and correlates with biological function

L. Huang, X. Shi, D. Herschlag and D. Lilley

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Structure of the human 80S ribosome

S. K. Natchiar, H. Khatter, A. G Myasnikov and B. P Klaholz

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Transporting cargo over long distances: insight from dynein/dynactin structures

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Crystal structure of the influenza A polymerase bound to the viral RNA promoter

A. Pflug, D. Guilligay, S. Reich and S. Cusack

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Fidelity of translation: structural view

A. Rozov, N. Demeshkina, E. Westhof, M. Yusupov and G. Yusupova

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Light-induced structural changes in a bacterial phytochrome

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The crystal structure of the Na⁺-translocating NADH ubiquinone oxidoreductase from Vibrio cholerae

G. Fritz, J. Steuber, G. Vohl and K. Diederichs

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Current perspectives in fragment-based ligand discovery

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At play in the briar patch of epigenetics

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Identification of novel allosteric inhibitors through fragment-based drug discovery and X-ray crystallography

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Crystallographic fragment-screening – results from the HZB-Marburg collaboration

F. U. Huschmann, M. Gerlach, R. Foerster, A. Heine, M. Hellmig, G. Klebe, J. Linnik, P. H. Malecki, A. Metz, N. Radeva, J. Schiebel, K. Sparta, M. Steffien, M. Uehlein, P. Wilk, M. S. Weiss and U. Mueller

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Inhibition of human aldehyde dehydrogenase1 by the anti-tumor agent duocarmycin

S. Schneider, M. Koch, S. Harteis, L. F. Tietze, S. A. Sieber and S. Schneider

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Advances in PISA software for macromolecular assembly predictions from CCP4

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Proteopedia - a scientific 'Wiki' bridging the rift between 3D structure and function of biomacromolecules

J. L. Sussman and J. Prilusky

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AMPLE: exploiting structural bioinformatics developments to extend the reach of molecular replacement to difficult cases

D. J. Rigden, J. Thomas, R. Keegan, F. Simkovic, M. Winn and O. Mayans

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From protein sequence to function and structure with BAR+

G. Profiti, R. Casadio, F. Aggazio, P. L. Martelli and P. Fariselli

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New protein main-chain conformational descriptors on the validation and improvement of automatic protein model building

J. Pereira and V. Lamzin

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Two-dimensional membrane protein crystallography at X-FELs

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Xen crystallography - choose your radiation

T. Gruene, H. W. Hahn, A. V. Luebben, F. Meilleur, G. M. Sheldrick, D. A. Köpfer, C. Song, U. Zachariae, B. L. de Groot and J. Luebben

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Analysis of flexible multidomain glycoproteins with SAXS, analytical ultracentrifugation, and torsion-angle molecular dynamics

J. Bella, T. A. Jowitt, C. Baldock, D. Garrod and L. Tabernero

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Solving complex zeolite structures by combining electron crystallography, solid state NMR and powder X-ray diffraction

X. Zou, T. Willhammar, A. W. Burton, Y. Yun, J. Sun, M. Afeworki, K. G. Strohmaier and H. Vroman

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Structural insights into the conformation of the proline rich region of neuronal protein tau

O. Cehlar, R. Skrabana, R. Dvorsky and M. Novak

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Successful crystal formation - the journey from idea to fruition

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Protein crystal transformation – new insights by new techniques

R. A. Kiefersauer, B. H. Ross and R. Huber

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The ins-and-out of a membrane protein; structure-function through alternative crystallisation and harvesting approaches

A. Polyakova, S. Jackson, A. Cameron, P. J. F. Henderson and A. R. Pearson

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Making the most out of screening experiments

J. T. Ng, C. Dekker, M. Kroemer, M. Osborne and F. von Delft

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Protein crystal nucleation induced by ionic liquid-functionalized mineral particles

M. Kowacz, M. Marchel, L. Juknaite, A. L. Carvalho, M. J. Romão, J. M. S. S. Esperança and L. P. N. Rebelo

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Complex metal hydrides: when powder diffraction needs help

R. Černý, P. Schouwink, Y. Sadikin, M. Brighi and E. Didelot

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Decomposing electron diffraction signals from multi-component microstructures

A. Eggeman, D. Johnstone, R. Krakow, J. Hu, S. Lozano-Perez, C. Grosvenor and P. Midgley

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Accurate structure refinement from electron diffraction tomography data

L. Palatinus, C. A. Correa, P. Boullay, G. Steciuk, M. Gemmi, D. Jacob, M. Klementová and P. Roussel

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Serial snapshot crystallography for materials science with SwissFEL

C. Dejoie, S. Smeets, C. Baerlocher, N. Tamura, P. Pattison, R. Abela and L. McCusker

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The nanocluster approach to elucidate complex intermetallics

D. M. Proserpio, V. A. Blatov and G. D. Ilyushin

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High-pressure synthesis and structural studies of zeolite/polymer nanocomposites

J. Haines, J. M. Thibaud, J. Rouquette, P. Hermet, O. Cambon, F. Di Renzo, A. van der Lee, D. Scelta, M. Ceppatelli, K. Dziubek, F. Gorelli, R. Bini and M. Santoro

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Synthetic phases with mineral topology: crystal chemistry and physical properties

O. V. Yakubovich, I. M. Steele, G. V. Kiriukhina, O. V. Dimitrova, L. V. Shvanskaya, O. S. Volkova and A. N. Vasiliev

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Titanium and zirconium silicate ion-exchange materials for the treatment of nuclear waste

J. E. Readman, R. M. Hall, H. R. Green and L. M. Galligan

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Naturally occuring metal-organic frameworks

I. Huskić and T. Friščić

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A comprehensive analysis of the structure of imogolite nanotubes

S. Rouziere, M.-S. Amara, E. Paineau and P. Launois

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Design and synthesis of molecular materials: mixed crystals for finer engineering

M. Lusi and M. J. Zaworotko

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Structure property relationships arising from anion order in solid oxynitrides

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Energy-related aspects of complex metal borohydrides and higher boranes: beyond hydrogen storage

P. Schouwink, Y. Sadikin, M. Brighi, E. Didelot and R. Cerny

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Molecular rotors in nanoporous periodic architectures

A. Comotti, B. Silvia, D. Asnaghi and P. Sozzani

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Structure–property relationships in multiferroic metal–organic frameworks at high pressure

I. E. Collings, N. Dubrovinskaia and L. Dubrovinsky

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Synthesis and structure-property relationships of polymer-templated mesoporous mixed-metal oxide thin films

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Exotic phases and strain in model perovskite under pressure

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Dynamics of oxygen vacancies in strontium titanate

M. Zschornak, J. Hanzig, H. Stöcker, C. Richter, M. Nentwich, E. Mehner, F. Hanzig, S. Jachalke, S. Gorfman, B. Khanbabaee, T. Leisegang, D. Novikov, S. Gemming and D. C. Meyer

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Room-temperature polarisation and magnetisation in a bulk layered perovskite by control of octahedral tilt distortions

M. J. Pitcher, J. B. Claridge and M. J. Rosseinsky

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Imaging the dynamics of polar nanoregions in PbSc_0.5Ta_0.5O₃ using transmission electron microscopy and 'digital' electron diffraction

A. M. Sanchez, R. Beanland, J. Peters, J. Jeffs, J. Edmondson, K. Evans and R. Römer

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Microstructural evolution of the ferroelectric solid solution xBiScO₃-(1-x)PbTiO₃ throughout its morphotropic phase boundary

K. Datta, A. Richter, M. Göbbels, R. Neder and B. Mihailova

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In situ neutron scattering studies of Li-ion batteries

A. Senyshyn, M. J. Mühlbauer, O. Dolotko and H. Ehrenberg

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Analysis of complex phase transitions using time-resolved XRPD data

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Kinetics of strain mechanisms in functional materials: stroboscopic powder diffraction on piezoceramics

M. Hinterstein, M. Hoelzel, J. Rouquette, M. Knapp, H. Ehrenberg and M. Hoffman

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Real-time monitoring of the crystal/amorphous transformation in the β-trehalose molecular compound

W. Pagnoux, P. Bordet, P. Martinetto, A. Bytchkov, J.-F. Willart, E. Dudognon and M. Descamps

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In situ synchrotron PXRD studies of the formation and growth of nanoparticles under solvothermal conditions

P. Nørby, M. Roelsgaard and B. B. Iversen

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Structure dynamics relation of thermoelectric materials studied by neutron spectroscopy and ab initio calculations

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Inhomogeneity and anisotropy of chemical bonding in thermoelectric materials

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Thermoelectric properties of Cu-doped germanium antimony tellurides

S. Schwarzmüller, D. Souchay, G. Wagner and O. Oeckler

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From tiny to tinier: combining techniques to reveal complex crystal intergrowths

S. C. Tarantino, A. Zanetti, N. Miyajiima, M. Zema, F. Heidelbach, P. Ghigna, L. Olivi and M. Mazzucchelli

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Transmission electron microscopy characterization of precipitate/matrix interfaces in doped Mn₄Si₇ thermoelectric crystal

A. Orekhov and E. Suvorova

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Topological properties of crystal structures: from description to prediction

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Lanthanide-organic frameworks for optical sensing and nanothermometry

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Space group of periodic cubic <110> six-way cylinder packing structures

Y. Teshima, T. Matsumoto and M. Moore

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Fluorite-related framework in the Pd₁₁As₂L₂ family of crystal structures

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Templation effects and novel ZIF structures by solid state synthesis

I. Brekalo, J. R. Ramirez, C. M. Kane and K. T. Holman

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High-pressure high-temperature synthesis of new covalent metals

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Crystal chemistry of postperovskite-type AMX₃ compounds

Y. Shirako, Y. Shi, J. Zhou, K. Yamaura, M. Hasegawa and M. Akaogi

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High-pressure synthesis of bismuth disulfide, structural solution and its physical properties

M. Bremholm, S. M. Soendergaard-Pedersen, M. B. Nielsen, L. F. Lundegaard, D. Ceresoli and Y.-S. Chen

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High-pressure synthesis of the new nickel borate HP-NiB₄O₇

M. K. Schmitt and H. Huppertz

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Extreme-pressure loading of fuel related gases into nanoporous materials: unusual uptake behaviour in a Sc-based metal-organic framework

J. Sotelo, C. Woodall, P. A. Wright, J. Mowat and S. A. Moggach

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Extreme conditions beamline at Petra III, DESY: status and perspectives

K. Glazyrin, Z. Konopkova, W. Morgenroth, M. Wendt and H.-P. Liermann

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Combined use of X-ray diffuse and inelastic scattering for the vibrational spectroscopy – and beyond

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OrientXplot – a program to analyse and display relative crystal orientations

R. J. Angel, S. Milani, M. Alvaro and F. Nestola

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Effect of various pressure media on the compressibility of the pressure standard quartz

K. S. Scheidl, P. Kainzbauer, A. Kurnosov and R. Miletich

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Development of a moderate-pressure cell for the small-molecule beamline I19 at Diamond Light Source

C. J. McMonagle, S. C. McKellar, J. Sotelo, M. R. Warren, D. R. Allan and S. A. Moggach

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Time-resolved X-ray diffraction reveals the origins of high dielectric and electromechanical responses in ferroelectrics

S. Gorfman, H. Choe, M. Ziolkowski, T. Iamsasri, J. Jones, V. Shvartsman, J. Dec and U. Pietsch

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Structural flexibility in prototypical zeolitic imidazolate frameworks

M. T. Wharmby, S. Henke, T. D. Bennett, C. Mellot-Draznieks, Y. Yue and A. K. Cheetham

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Crystallographic features of the dehydration of samarium and yttrium oxalate decahydrates

A. Matvienko, D. Maslennikov, P. Gribov, S. Chizhik, A. Sidelnikov and B. Zakharov

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The solvent-dependent continuous breathing behaviour of a wine-rack MOF

E. J. Carrington, C. McAnally, A. J. Fletcher, S. P. Thompson, M. Warren and L. Brammer

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Pressure-induced phase transitions to non-superconducting polymorphs in the Wadsley-type bronzes β-A_0.33V₂O₅ (A = Li, Na)

A. Grzechnik, Y. Ueda, T. Yamauchi, M. Hanfland, P. Hering, V. Potapkin and K. Friese

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Crystallography using electrons: a focus on thin film materials

P. Boullay, G. Steciuk, H. Rotella, A. Chen, W. Zhang, L. Li, Y. Zhu, H. Wang and L. Palatinus

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Structure to property relations of single MBE grown GaAs and InAs nanowires onto silicon (111) studied by X-ray nanodiffraction

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Exploring crystal structure, size and stoichiometry of lead chalcogenide QDs by X-ray total scattering and the Debye scattering equation

A. Guagliardi, F. Bertolotti, D. Dirin, M. Ibáñez, M. Kovalenko, A. Cervellino, R. Frison and N. Masciocchi

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X-ray nano-diffraction of semiconductor nano-structures for photonic and electronic applications

V. Favre-Nicolin, M. Elzo Aizarna, O Mandula, F. Mastropietro, G. Carbone, F. Andrieu, J. Claudon and J.-M. Gerard

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Solvent-nanoparticle interfaces – source of solvent restructuring in solvation shells and disorder in nanoparticles

M. Zobel, S. A. J. Kimber and R. B. Neder

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Short-range order in cubic RbNbWO₆ and phase transition to tetragonal phase. Interpretation of X-ray diffuse scattering using group theory approach

D. Komornicka, M. Wołcyrz, A. Pietraszko, W. Sikora and A. Majchrowski

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Diffuse scattering experiments with relaxor ferroelectics: probing complexity of primitive cubic perovslite

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Diffuse X-ray scattering from ion-irradiated crystals: Monte Carlo simulations using multi-processing and GPU-accelerated computing

J. Channagiri, A. Boulle and A. Debelle

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Fit of organic crystal structures to PDF data

D. Prill, M. U. Schmidt, P. Juhás and S. J. L. Billinge

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Electric ordering in metal-organic perovskites from total neutron scattering

H. D. Duncan, A. E. Phillips, M. T. Dove and M. G. Tucker

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Symmetry-based computational tools and databases for magnetic crystallography in the Bilbao Crystallographic Server

L. Elcoro, J. M. Perez-Mato, S. V. Gallego, E. S. Tasci, G. de la Flor and M. I. Aroyo

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Escaping the quantum critical singularity; modulated magnetism in PrPtAl

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Multiferroic properties of GFO ferrite nanoparticles

K. Rećko, U. Wykowska, F. Damay, W. Olszewski, A. Basa, M. Biernacka, D. Satuła, J. Waliszewski and K. Szymański

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Structural and magnetic properties of the low-dimensional fluoride β-FeF₃·3H₂O

G. Nenert, O. Fabelo, K. Forsberg, C. V. Colin and J. Rodriguez-Carvajal

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Study of charge and spin ordering, lattice distortion, and magnetoresistance in SrFeO_3−δ

C.-H. Du, S.-H. Lee, T. Frawley, P. D. Hatton and F. C. Chou

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Odd ones only - the systematic absences in Cu₃Sn and related structures

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Frustrated octahedral tilting distortion in the incommensurately modulated perovskites

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Phase transitions and critical phenomena in aperiodic composite crystals

C. Mariette, L. Guérin, P. Rabiller and B. Toudic

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Allotwinning: the overlooked form of twinning

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The incommensurately modulated phase in (2-methylimidazolium) tetraiodobismuthate(III) thermochromic organic-inorganic hybrid

A. Gagor, M. Węcławik, B. Bądzior and R. Jakubas

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Deformation mapping in the TEM by dark holography, nanobeam diffraction, geometrical phase analysis and precession electron diffraction. A comparison of the different techniques

D. Cooper, N. Bernier and J.-L. Rouviere

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Electron diffraction and imaging of 3D nanocrystals of pharmaceuticals, peptides and proteins

J. P. Abrahams, E. van Genderen, I. Nederlof, M. Clabbers and Y. Li

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Structure refinement using 'digital' electron diffraction

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Fast electron diffraction tomography

M. Gemmi, M. G. I. La Placa, A. Galanis, E. F. Rauch and S. Nicolopoulos

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Pair distribution function calculated from electron diffraction data

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Applications of Hirshfeld surface analysis in crystal engineering and drug design

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XPAD, an hybrid pixel detector for charge density study on laboratory diffractometers

E. Wenger, P. Allé, S. Dahaoui, D. Schaniel and C. Lecomte

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Hirshfeld atom refinement for determining hydrogen positions in routine X-ray experiments

M. Woinska, S. Grabowsky, P. M. Dominiak, K. Wozniak and D. Jayatilaka

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On precision and accuracy of X-ray results – how to get better quality results from different X-ray diffraction experiments

K. Wozniak, F. Sanjuan-Szklarz, M. Woinska, S. Domagała and P. Dominiak

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Improved thermal motion description for improved density models: towards quantum dynamic crystallography

A. A. Hoser and A. O. Madsen

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Statistical description of icosahedral quasicrystals

R. Strzalka, I. Buganski and J. Wolny

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Long-range ordered magnetic and atomic structures of the quasicrystal approximant in the Tb-Au-Si system

G. Gebresenbut, M. Andersson, P. Beran, P. Manuel, P. Nordblad, M. Sahlberg and C. Gomez

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Three-dimensional eight-color structure

S. I. Ben-Abraham and D. Flom

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Quasiperiodic canonical-cell tiling with cubic symmetry

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Unit-cell twinning in quasicrystals

E. Zupanič, A. Prodan and H. J. P. Van Midden

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Hybrid porous materials

M. J. Zaworotko

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Structure and function of coordination compounds for radiopharmaceutical application

A. Roodt, A. Brink, M. Schutte-Smith and H. G. Visser

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Guest-responsive metal-organic frameworks based on asymmetric bridging ligands

S. A. Bourne, G. Mehlana and G. Ramon

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Giant pentaphosphaferrocene-based supramolecules

A. V. Virovets, E. V. Peresypkina, C. Heindl and M. Scheer

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Prohibited and allowed crystal-crystal transformations in phosphinate based coordination polymers

A. Guerri, A. Ienco, T. Bataille, M. Caporali, F. Costantino and M. Taddei

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Quantification, systematics and modeling of mechanical effects in molecular crystals

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Intra- and inter-molecular interactions for the understanding of stereoselective catalytic properties of chiral metal complexes

F. J. Lahoz, D. Carmona, P. Lamata, P. García-Orduña, R. Rodríguez and L. A. Oro

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Novel 1-D rhodium polymeric chain systems via rhodium-rhodium interactions

C. Pretorius, A. Brink and A. Roodt

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Rational design of heterometallic molecular precursors

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Self-organization of the reaction-fracture coupled front on the mesoscopic scale caused by morphological instability at CuCl₂·2H₂O dehydration

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Perfluorinated azobenzenes for the design of new halogen-bonding molecules and photomechanical materials

T. Friščić, O. S. Bushuyev and C. J. Barrett

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Recent results with halogen bonds in crystal engineering

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Implication of halogen bonding in ligand substitution reactions: solid-state studies

M. E. G. Mosquera, P. Gomez-Sal, F. Fernández-Palacio and L. M. Aguirre

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Engineering ternary cocrystals by orthogonal hydrogen and halogen bonds

F. Topić and K. Rissanen

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Halogen bonding in host-guest compounds: structures and kinetics of enclathration and desolvation

F. M. A. Noa, S. A. Bourne and L. R. Nassimbeni

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Photomechanical effects in crystals: the role of temperature. A case study of linkage isomerization in [Co(NH₃)₅NO₂]Cl(NO₃)

E. V. Boldyreva, A. A. Sidelnikov, S. A. Chizhik, B. A. Zakharov and E. V. Boldyreva

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Photomechanical actuation in organic crystals: expansion, bending, coiling, twisting and peeling

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Solid-state photodimerization of o-ethoxy-cinnamic acid

D. C. Levendis and M. A. Fernandes

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Identification of the cleavage planes in molecular crystals: topological and energetic aspects

P. N. Zolotarev, M. Moret and D. M. Proserpio

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Solvent-responsive 2D coordination networks: breathing materials

G. Ramon, G. Mehlana and S. Bourne

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Form and function of co-crystals: from molecular dating to explosive interactions

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Dynamics of porous metal-organic frameworks

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Solvent dependence of competitive hydrogen- versus halogen-bonded self-assembly processes in multi-component crystal formation

C. C. Robertson, J. S. Wright, E. C. Carrington, R. N. Perutz, C. A. Hunter and L. Brammer

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Inclusion chemistry: guest species determining properties of multi-component crystals

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Applications of density functional theory to crystal structure solution for multicomponent crystals

D. S. Edgeley, K. Shankland and C. S. Frampton

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Breathing porous molecular crystals

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Uptake and release of small molecules by flexible 1D coordination polymers that exhibit latent nanoporosity

L. Brammer, I. J. Vitórica-Yrezábal and J. S. Wright

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Coordination metallacycles assembled into microporous materials

L. Marchiò, I. Bassanetti, C. Atzeri, M. Tegoni and V. L. Pecoraro

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Structural behavior of highly hydrated cyclodextrin complexes

J. Lipkowski and I. Justyniak

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Single-crystal-to-single-crystal transformations and porosity studies of mixed-ligand metal-organic frameworks

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Tailoring host-guest interactions for sensing with cavitands

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Systematic investigations on molecular crystals of boronic acids

I. D. Madura, K. Czerwińska and J. Zachara

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In situ visualisation and evaluation of intermolecular interactions in 3D

P. A. Wood, G. Sadiq, C. R. Groom and S. C. Ward

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Design and fine-tuning of magnetic properties in organic salts of semiquinone radical

K. Molčanov, V. Stilinović, N. Maltar-Strmečki, A. Šantić, B. Kojić-Prodić, L. A. Dubraja and D. Pajić

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Structural similarity in homologous families: the case of mandelic acids

G. J. Tizzard, S. J. Coles, A. L. Ellis, K. Leung, J. Sarson and T. L. Threlfall

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Structural changes induced in crystals by photochemical reactions at ambient and high pressure

J. Bąkowicz, K. Konieczny and I. Turowska-Tyrk

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Spin crossover materials: from molecular motion to switchable mechanical properties

H. J. Shepherd and P. Raithby

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Understanding polymorph stability and phase transformations by combining ab initio lattice dynamics, multi-temperature elastic scattering and inelastic scattering measurements

A. O. Madsen, A. A. Hoser, M. Kovacic and I. Sovago

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Thermodynamics and kinetics of polymorphic transitions in amino acid crystals

J. A. van den Ende, M. M. H. Smets, D. T. de Jong, S. J. T. Brugman, B. Ensing, P. T. Tinnemans, H. Meekes and H. M. Cuppen

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Photo-induced NO linkage isomerism in nitrosyl complexes: a photocrystallographic and infrared analysis

N. Casaretto, S. Pillet, E. Bendeif, D. Schaniel, K. E. A. Gallien, P. Klufers and T. Woike

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In crystallo optical spectroscopy at synchrotron beamlines - where we are at?

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Methods for extracting and combining information from different data sets of crystalline samples

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Solid state – solutions to the solution and vice versa

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Charging fragments of fullerenes with multiple electrons: remarkable structural transformations and metal binding records from X-ray crystallography and ⁷Li NMR

M. A. Petrukhina

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Crystallisation in situ - and much more - at the ESRF BioSAXS BM29 beamline

P. Pernot, F. Bonneté, S. Teychené, N. V. Pham, D. Radajewski, B. Biscans, P. Guillet, M. Brennich and A. Round

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Updates in single-crystal neutron diffraction

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Hierarchical description of the structural disorder in doped ceria compounds via real and reciprocal space analysis

M. Brunelli, M. Coduri, M. Scavini, M. Allieta, P. Masala and C. Ferrero

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The EIGER detector for macromolecular crystallography

A. Casanas, M. Mueller, C. Schulze-Briese and M. Wang

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Neutron macromolecular crystallography at the Institut Laue-Langevin

M. P. Blakeley and E. Mossou

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Indexing of multi-crystal snapshots collected with a broad bandpass beam

S. Smeets, C. Dejoie, C. Baerlocher and L. B. McCusker

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Sample preparation and delivery for serial and time-resolved crystallography

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Microsecond-resolved in situ SAXS/WAXS experiments on the nucleation and growth of CdS quantum dots along a free liquid jet

A. Magerl and A. Schiener

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Serial femtosecond crystallography on in vivo grown crystals at SACLA - developments and results

L. M. G. Chavas, S. Bajt, L. Gumprecht and H. N. Chapman

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Direct observation of the excited state structure of a Ag(I)-Cu(I) complex

R. Kamiński, K. N. Jarzembska, B. Fournier, E. Trzop, J. D. Sokolow, Y. Chen, R. Henning and P. Coppens

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Investigation of ultrafast dynamics of a molecular diode (PyDMA) using time-resolved Laue diffraction

S. T. Veedu and S. Techert

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Multidimensional studies of heterogeneous working devices

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Femtosecond X-ray powder diffraction

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Proving relaxor-type ferroelectricity in Pr-doped SrTiO₃ by XRPD

S. Checchia, M. Coduri, M. Scavini, M. Brunelli, C. Ferrero and M. Allieta

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Clean and energy-efficient syntheses of M-MOF-74 materials by mechanochemistry and accelerated ageing, monitored through in situ powder X-ray diffraction

P. A. Julien, K. Užarević, A. Katsenis, I. Halasz and T. Friščić

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The crystal structure and decomposition properties of the first Al-based amidoborane from in situ X-ray powder diffraction

I. Dovgaliuk, D. A. Safin, L. H. Jepsen, Z. Łodziana, V. Dyadkin, T. R. Jensen, M. Devillers and Y. Filinchuk

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Frontiers of phase-contrast computed tomography

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Stop-and-go in situ tomography of dynamic processes – gas hydrate formation in sedimentary matrices

A. Falenty, M. Chaouachi, S. H. Neher, K. Sell, J.-O. Schwarz, M. Wolf, F. Enzmann, M. Kersten, D. Haberthür and W. F. Kuhs

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Water window ptychographic imaging with characterized coherent X-rays

M. Rose, P. Skopintsev, D. Dzhigaev, O. Gorobtsov, T. Senkbeil, A. von Gundlach, T. Gorniak, A. Shabalin, J. Viefhaus, A. Rosenhahn and I. Vartanyants

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In situ visualisation of dendritic growth in solidifying Ga–In alloys

N. Shevchenko, O. Roshchupkina, J. Grenzer, C. Baehtz and S. Eckert

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Random arrangement of the phase domains in single nanowires

A. Davtyan, A. Biermanns, O. Loffeld and U. Pietsch

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Thiophene based molecules on solid surfaces: the appearance of polymorphs

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Depth-dependent evolution of texture and stress in thin films

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Interplay of microstructure defects in GaN layers

D. Rafaja, M. Barchuk, C. Roeder and J. Kortus

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Unravelling the mechanisms of and controlling molecular thin film growth

S. M. Kowarik, S. Bommel, L. Pithan, P. Schäfer and C. Weber

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Growth and structural characterization of thin oriented Co₃O₄ (111) films prepared by decomposition of layered cobaltates

R. Kuzel, J. Bursik, M. Soroka and F. Mika

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R_free: a dinosaur marked for extinction?

D. Turk and J. Praznikar

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MoPro software: a continual evolution and extension of algorithms from "MOlly for PROteins" to "MOlecular PROperties"

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Likelihood-based molecular replacement model pruning in Phaser

R. D. Oeffner, A. J. McCoy and R. J. Read

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Structure solution of nanocrystalline organic compounds from non-indexed powder data using cross-correlation functions

M. U. Schmidt, S. Habermehl and L. Totzauer

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Use of clustering algorithms to combine partial solutions in reciprocal space

C. Millán, M. Sammito, R. J. Borges and I. Usón

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Fitting ensemble models of disorder using a priori chemical structure information

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Use of chemical restraints in Phenix

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SEQUENCE SLIDER: a multi sequence evaluator and its application in venomics

R. J. Borges, M. Sammito, C. Millán, M. R. M. Fontes and I. Usón

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DSR – enhanced modelling and refinement of disordered structures with SHELXL

D. Kratzert and I. Krossing

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Deriving a chemical context for protein-bound monosaccharides

J. Agirre and K. Cowtan

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Application of resonant X-ray scattering to thermoelectric materials that contain elements with similar electron counts

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Electronic depth profiles with atomic layer resolution from resonant X-ray reflectivity

J. Geck, M. Zwiebler, B. Gray, J. Chakhalian, J. Freeland, F. He, A. Koitzsch, P. Komissinskiy, E. Schierle, S. Sutarto, U. Treske, M. Vafaee, E. Weschke, G. A. Sawatzky, L. Alff, S. Macke and J. E. Hamann-Borrero

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Towards to control the Dzyaloshinkii-Moriya interaction in chiral magnets with P2₁3 crystal structure

V. Dyadkin, S. Grigoriev and D. Chernyshov

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The use of resonant X-ray diffraction to tune destructive interference as a highly sensitive probe for structural distortions

C. Richter, E. Mehner, M. Nentwich, J. Hanzig, M. Zschornak, D. V. Novikov and D. C. Meyer

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Atomic structure of nanoalloy catalysts by resonant high-energy XRD and atomic PDFs analysis

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History of crystallography in Croatia

B. Kojić-Prodić

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Close encounters with crystallographers who made history

D. L. M. Viterbo

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A (very brief) history of macromolecular crystallography

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Nikola Tesla, scientist and inventor – discovery of X-rays

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European crystallography before the discovery of X-rays

J.-L. Hodeau and R. Guinebretiere

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Passing the baton of knowledge: The Zurich School of Crystallography

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History as a tool for a crystallographic storyteller

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Outreach of IYCr: an example of an hybrid approach in crystallography teaching

M. Fark, D. S. Jung and P. Høghøj

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The IUCr-UNESCO OpenLab project

M. Zema and C. Lecomte

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Interesting crystallography for young schoolkids: methodical receptions of teaching

T. A. Eremina and N. N. Eremin

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Careers in industry following a PhD in crystallography

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How to start a career in industry as a crystallographer

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PhD in crystallography: report on 20 years work in industry

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Early career steps as a crystallographer in academia

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How to survive as a crystallographer in academia?

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Unveiling ancestral practices in the procurement and treatment of raw materials through mineralogical analysis

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Symmetry, light, materials: the crystallography of cultural heritage

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Frank Allen: creating and using the Cambridge Structural Database System

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The structures of the kinase domain and UBA domain of MPK38 suggest the activation mechanism for kinase activity

Y.-S. Cho, Y. Kang, K. Kim, Y. Cha and H.-S. Cho

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Current status of sample exchange robots at the Photon Factory macromolecular crystallography beamlines

M. Hiraki, Y. Yamada, N. Matsugaki and T. Senda

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The crystallography endstation at beamline P11 at PETRA III

A. Burkhardt, S. Panneerselvam, B. Reime, T. Pakendorf, N. Stuebe, P. Fischer, J. Meyer, D. Goeries, M. Warmer and A. Meents

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SONICC implementation at GM/CA-beamline 23IDB at the Advanced Photon Source

M. Becker, S. Stepanov, J. A. Newman, S. Sullivan, R. M. Everly, C. M. Dettmar, S. J. Toth, P. D. Schmitt, S. Corcoran, D. Ferguson, R. F. Fischetti and G. J. Simpson

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Multicrystal analysis with DIALS and BLEND

P. Aller, D. Waterman, J. Foadi, J. Parkhurst, L. Fuentes-Montero, R. Gildea, G. Winter and G. Evans

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From crystal to structure with the versatile macromolecular crystallography beamline I04 at Diamond Light Source

R. Flaig, J. Blakes, G. Duller, R. Fearn, P. Romano, I. Sikharulidze, G. Winter and D. R. Hall

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Radiation induced non-isomorphism in protein crystals: a systematic study

G. Santoni, A. Popov and G. Bourenkov

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EMBL P13 beamline and derivative laboratory at PETRA III @DESY: phasing of biological macromolecules with softer X-rays and heavy atom derivatives

M. Cianci, G. Bourenkov, J. Kallio, G. Pompidor, S. Fiedler and T. Schneider

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Automated system for data collection and data processing using microcrystals

K. Yamashita, K. Hirata, Y. Kawano, G. Ueno, K. Hasegawa, T. Kumasaka and M. Yamamoto

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Application of on-chip room-temperature protein crystallography to visualize the dynamics of structural changes

S. Kapis, M. Heymann, M. Perbandt, G. Chang, F. Kärtner and C. Betzel

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The analysis of the mesh scan data for macromolecular data collection

I. Melnikov, G. P. Bourenkov, O. Svensson and A. N. Popov

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Development of serial crystallography at ESRF, ID13

A. Shilova, B. Weinhausen and M. Burghammer

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Akt-mediated phosphorylation increases the binding affinity of hTERT for importin α to promote efficient nuclear translocation

K. Kim, S.-A. Jung, J. S. Cha, H. Kim, I.-K. Chung and H.-S. Cho

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The macromolecular crystallography beamlines BioMAX and MicroMAX at the MAX IV laboratory

M. Thunnissen, R. Appio, J. Unge, J. Nan, M. Equiraun, A. Nardella, D. T. Logan, C. Ward and T. Ursby

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Facilities for macromolecular crystallography at the HZB

M. S. Weiss, R. Förster, M. Gerlach, M. Hellmig, F. U. Huschmann, A. Kastner, E. Kolibacz, P. Malecki, K. Sparta, M. Steffien, M. Ühlein, P. Wilk and U. Mueller

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Recent results and developments on PROXIMA 2A

W. Shepard, D. Duran, S. Le Couster, F. Blache, A. Delmotte, R. Fourme, G. Fox, R. Meijers, T. Moreno, S. Pierre-Joseph and M. Savko

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VMXm: a new sub-micron beamline for macromolecular crystallography at Diamond Light Source

J. Trincao, A. Warren, P. Aller, G. Duller, K. Wilkinson, A. Stallwood, D. Laundy, L. Allianeli, K. Sahwney, G. Rehm and G. Evans

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Correcting for radiation damage in macromolecular crystallography

J. C. Brooks-Bartlett, G. Murshudov and E. F. Garman

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Decision making in automated structure solution pipelines

M. Vollmar, D. Waterman, I. Sikharulidze, G. Winter, D. Hall and G. Evans

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New metrics for anomalous data quality

S. L. S. Storm, G. Pompidor, F. Dall'Antonia, G. Bourenkov and T. R. Schneider

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Reaching a new highpoint with crystallography software - APEX3

M. Adam, E. Hovestreydt, M. Ruf and J. Kaercher

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BRICKWORX builds recurrent RNA and DNA structural motifs into medium and low-resolution electron density maps

G. Chojnowski, T. Waleń, P. Piątkowski, W. Potrzebowski and J. M. Bujnicki

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Advances in CCP4 software suite for macromolecular crystallography

A. Lebedev, E. Krissinel, C. Ballard, R. Keegan, V. Uski, D. Waterman and M. Wojdyr

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Latest developments in HKL2MAP 0.4

F. Dall'Antonia and T. R. Schneider

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Direct phase selection of initial phases from single-wavelength anomalous dispersion (SAD) for the improvement of electron density and ab initio structure determination

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The end point of model refinement in macromolecules; what are the coordinate errors?

J. R. Helliwell, M. Gurusaran and K. Sekar

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A nuclease cut three ways: phasing from distant homologues, an ideal α-helix and Zn-SAD

H. T. Jenkins and A. A. Antson

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Automated refinement of low-resolution macromolecular structures using prior information

O. Kovalevskiy, R. A. Nicholls and G. N. Murshudov

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Pushing the boundaries of crystallography: Debye-Waller factor redefined

J. Wolny, I. Buganski, P. Kuczera and R. Strzalka

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A leucine residue in the L2 loop is critical for caspases 3 and 7 active site formation

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Structure-based engineering of Methionyl tRNA Synthetase for expression of photoactivatable proteins with photomethionine in E. coli.

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Structural characterization of Helicobacter pylori pathogenic proteins. The case of α-carbonic anhydrase

M. E. M. E. Compostella and G. Zanotti

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NowGFP: a green fluorescent protein with an anionic tryptophan-based chromophore

S. Pletnev, N. V. Pletneva, K. S. Sarkisyan, A. S. Mishin, K. A. Lukyanov, E. A. Goryacheva, Z. Dauter and V. Z. Pletnev

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Structure function studies of a catechol oxidase from Aspergillus oryzae

L. Penttinen, C. Gasparetti, J. Rouvinen, K. Kruus and N. Hakulinen

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Structural insight into the phytoene desaturase of rice

A. Brausemann, S. Gemmecker, P. Beyer and O. Einsle

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Structural insights into malonyl-CoA reductase of 3-hydroxypropionate cycle

B. V. Kabasakal, C. Cotton and J. W. Murray

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The first X-ray structure of prokaryotic dipeptidyl peptidase III

I. Sabljić, K. Gruber, P. Macheroux and M. Luić

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The cell-shape determining Csd6 protein from Helicobacter pylori constitutes a new family of L,D-carboxypeptidase

H. S. Kim, B. W. Han and S. W. Suh

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Structural investigations of purine nucleoside phosphorylase from Helicobacter pylori II

M. Luić, K. Gucunski, I. L. Ašler and Z. Štefanić

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Structural insights into fatty acid metabolism in Bacillus subtilis sporulation

G. E. Baker and P. R. Race

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Structural analysis of HD-PTP phosphatase and complexes with ESCRTs

L. Tabernero, D. Ghaloth, C. Levy, P. Mould, T. Jowitt, C. Baldock and P. Woodman

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Structures of ferredoxin/flavodoxin-NADP(H) oxidoreductases in Bacillus cereus

I. Gudim and H.-P. Hersleth

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Elucidation of the structure and mechanism of CouO, a small molecule C-methyltransferase from Streptomyces rishiriensis

T. Pavkov-Keller, K. Steiner, M. Faber, M. Tengg, H. Schwab, K. Gruber and M. Gruber-Khadjawi

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Crystal structure of Streptomyces rimosus extracellular lipase

I. L. Ašler, Z. Štefanić, M. Luić and B. Kojić-Prodić

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Structural insight into magnetochrome-mediated magnetite biomineralization

M. I. Siponen, A. Pascal, F. Damien and P. David

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The effects of electrostatic interactions and side-chain stabilization during chorismate mutase-catalyzed Claisen rearrangements

D. Burschowsky, D. Balcells, E. Uggerud, P. Kast and U. Krengel

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Crystal structures of amidase Cwp6 and related cell wall protein Cwp8 from Clostridium difficile

A. Usenik, M. Renko, M. Mihelič, G. Pretnar and D. Turk

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Conformational study of Bacteroides thetaiotaomicron dipeptidyl peptidase III

M. Tomin, S. Tomić and I. Sabljić

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The active site structure of manganese-containing Brassica rapa auxin-amidohydrolase BrILL2

M. G. Branilović, A. Smolko, F. Šupljika, B. Salopek-Sondi, I. Piantanida and S. Tomić

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The active center and beyond: towards new selective inhibitors of S-adenosyl-L-homocysteine hydrolase from Pseudomonas aeruginosa

K. Brzezinski, J. Czyrko, M. Imierska and P. Olszynska

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Crystal structure of the cytoplasmic portion of histidine kinase SrrB from Staphylococcus aureus

W.-Y. Jeng, Y.-J. Jheng, C.-I. Liu, C.-S. Lee, T.-J. Lu, Y.-H. Chen and C. Liu

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Insight into recognition between aminoacyl carrier protein and its binding partner

A. Maršavelski, M. Močibob, I. Gruić-Sovulj and R. Vianello

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Structural studies of AggC, a novel O-GlcNAc transferase involved in protection of virulence-associated cell proteins in Staphylococcus aureus

C.-I. Liu, T.-P. Ko, W.-Y. Jeng, W.-J. Chang, J.-T. Ge and A.H.-J. Wang

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Crystal structure of a novel Caulobacter crescentus oxidoreductase and its complexes

H. Taberman, M. Andberg, A. Koivula, J. Rouvinen and T. Parkkinen

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The cis-peptide conformation at loop I of the Hypoxanthine phosphoribosyltransferases is not essential for the binding of substrates

F. J. Medrano and A. Romero

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Purine nucleoside phosphorylase from bacterium Helicobacter pylori strain 26695: cloning, expression, purification, characterisation and crystallisation

K. Gucunski, I. L. Ašler and M. Luić

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A sequence-specific DNA glycosylase mediates restriction-modification in Pyrococcus abyssi

M. Tanokura, K.-i. Miyazono, Y. Furuta, M. Watanabe-Matsui, T. Miyakawa, T. Ito and I. Kobayashi

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Structure-function relationship of zinc-dependent 3'nucleotidases/endonucleases

J. Dohnalek, T. Kovaľ, M. Trundová, J. Stránský, K. Fejfarová, P. Kolenko, J. Dušková, T. Skálová and J. Hašek

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A novel p-nitrophenyl butyrate-specific esterase from Photobacterium sp. 6M7-44 : gene cloning and characterization

Y.-O. Kim, I.-S. Park, B.-H. Nam, D.-G. Kim and C.-M. An

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Structural studies of a novel type of chitinase from archaea

Y. Nishitani, A. Horiuchi, T. Kanai, H. Atomi and K. Miki

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pH-profile analysis of β-amylase/maltose complex crystal measured at room temperature

B. Mikami, H. Kawamura, K. Mizutani and N. Takahashi

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Structure-functional relationships of a novel haloalkane dehalogenase with two halide-binding sites

T. Prudnikova, R. Chaloupkova, P. Rezacova, J. Damborsky and I. Kuta-Smatanova

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Structure-functional studies of selected haloalkane dehalogenases

I. K. Smatanova

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Solution studies of human dipeptidyl peptidase III (hDPPIII) reveals dynamic equilibrium between different substates

P. Kumar, H. Seidel, Y.-H. Song, C. Hübner, P. Macheroux and K. Gruber

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High-density transfection is superior for production of readily crystallizable glycoproteins in suspension adapted HEK293S GnTI⁻ cells: a case study of human lymphocyte receptor LLT1

O. Vaněk, J. Bláha, P. Pachl and P. Novák

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Structural investigation of the small GTPase ARL4D

S. Petrovic, Y. Roske and U. Heinemann

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Characterization of electrostatic interactions in active sites of caspases

U. A. Budniak and P. M. Dominiak

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Crystallization and structural characterization of glyceraldehyde dehydrogenase from Thermoplasma acidophilum

I. Iermak, J. R. Mesters, O. Degtjarik, F. Steffler, V. Sieber and I. K. Smatanova

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Structural and biochemical characterization of dipeptidyl peptidase III from Porphyromonas gingivalis

A. Hromic, N. Jajcanin-Jozic, P. Kumar, S. Wallner, P. Macheroux, M. Abramic and K. Gruber

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Structure and function of microcystin and CP12-CBS in toxic cyanobacteria

C. Hackenberg, E. Dittmann and V. Lamzin

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Biochemical and structural studies of substrate recognition and reaction mechanism of M23 metallopeptidases

I. Sabala, E. Jagielska, M. Grabowska, H. Czapinska and M. Bochtler

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Structure and function of lytic polysaccharide monooxygenases

S. Urresti, G. R. Hemsworth, H. C. Screeton, P. H. Walton and G. J. Davies

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Structural basis of the peptidoglycan binding to LytA, the major pneumococcal autolysin

T. Sandalova, B. Henriques-Normark, D. Hesek, M. Lee, S. Mobashery, A. Kikhney, D. Svergun, P. Mellroth and A. Achour

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Structure and mechanism studies of human tyrosinase

X. Lai, M. Soler-López, H. J. Wichers and B. W. Dijkstra

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Helicobacter pylori protein function assignment through the 3D structure

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Characterisation of a phosphinothricin N-acetyltransferase from Pseudomonas syringae

A. M. Davies, R. Tata, D. R. Trentham, B. J. Sutton and P. R. Brown

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Dragonfly screen optimizer helps researchers tackle tuberculosis

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Crystal structures of RSEGFP and RSGREEN0.7 reveal photoswitching in EGFP-derived fluorescent proteins

E. De Zitter, S. Duwé, P. Dedecker and L. V. Meervelt

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The structural basis for an essential subunit interaction in influenza virus RNA polymerase

S.-Y. Park, H. Yoshida, M. Ohki and K. Sugiyama

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Crystal structure of M. tuberculosis' toxin in complex with its neutralizing antitoxin

D.-H. Ahn and B.-J. Lee

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Elucidating the role of Esterase-6 from Drosophila melanogaster in the olfactory response

N. J. Fraser, F. Younus, J.-W. Liu, C. Coppin, G. Pandey, J. G. Oakeshott and C. J. Jackson

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Structural investigation of streptococcal collagen-like protein Scl2 from invasive M3-type group A Streptococcus pyogenes

F. Squeglia, M. Romano, B. Bachert, A. De Simone, S. Lukomski and R. Barisio

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Crystal structure of PhoU from Pseudomonas aeruginosa, a negative regulator of the Pho regulon

S. J. Lee, B.-J. Lee and S. W. Suh

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What can we learn about nucleotide metabolism from a thermophilic anaerobic ribonucleotide reductase?

O. Aurelius, R. Johansson, V. Bågenholm, D. Lundin, F. Tholander, A. Balhuizen, T. Beck, M. Sahlin, C. Emanuelsson, B.-M. Sjöberg, E. Mulliez and D. T. Logan

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Sulfur shuttling across a chaperone during molybdenum cofactor maturation

P. Arnoux, C. Ruppelt, F. Oudouhou, J. Lavergne, M. I. Siponen, R. Toci, R. R. Mendel, F. Bittner, D. Pignol, A. Magalon and A. Walburger

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Crystal structure of Csd3 from Helicobacter pylori, a cell-shape determining metallopeptidase

H. J. Yoon, D. Ri An, H. S. Kim and S. W. Suh

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Structural investigations of purine nucleoside phosphorylase from Helicobacter pylori I

Z. Štefanić, I. L. Ašler, G. Mikleušević and M. Luić

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Structural and enzymatic kinetic studies of the chloroplast gamma-ketol reductase from Arabidopsis thaliana

S. Mas y mas, G. Curien, C. Giustini, J.-L. Ferrer, N. Rolland and D. Cobessi

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Characterization of enzymes involved in biosynthesis and modification of sialic acids and their derivatives

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Molecular analysis of a G-actin sensor

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Structural insights into the pathology of Erwinia amylovora, the causative agent of Fire Blight

J. D. Bartho, M. Salomone-Stagni, D. Bellini, J. Wuerges, M. Toccafondi, A. Schmitt, N. Demitri, M. A. Walsh and S. Benini

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Crystal structure of the catalytic domain of the ethylene receptor ETR1 from Arabidopsis thaliana

S. Panneerselvam and J. M. Dieckmann

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Crystal structure of Plasmodium falciparum calmodulin/peptide complex

V. Harmat, Z. Dürvanger, T. Juhász and K. Liliom

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The molecular bases of δβ T-cell mediated antigen recognition

S. Gras, E. Chabrol, S. B. G. Eckle, R. de Boer, J. McCluskey, J. Rossjohn and M. H. M. Heemskerk

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Porcine CD21 molecule is expressed on mature B cells in two different forms CD21^a and CD21^b

M. Sinkora and J. Sinkorova

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Towards understanding phosphoinositide 3-kinase γ (PI3Kγ)-dependent signaling network

A. V. Zagar, L. Scapozza and O. Vadas

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The role of active humidity control in successful membrane protein crystallization with mosquito Crystal and mosquito LCP

J. Jenkins and D. Smith

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Structural and functional characterization of Ybr137wp implicate its involvement in the targeting of tail-anchored proteins to membranes

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PR-10: one fold for many phytohormones?

M. Jaskolski, M. Ruszkowski and J. Sliwiak

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Structural basis for protein translocation and insertion in the outer membrane by Omp85 proteins

F. Gruss, R. P. Jakob, B. Clantin, V. Villeret, S. Hiller and T. Maier

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Crystal structure of the human IL-17AF heterodimer

A. Goepfert, S. Lehmann and J.-M. Rondeau

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Structural basis for the inhibition of CCL2-signaling by a mirror-image aptamer

C. Betzel and D. Oberthuer

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Structural and biochemical insights into grainyhead-like 1 and its homolog grainyhead-like 3

Q. Ming, Y. Roske, A. Schuetz and U. Heinemann

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Fascinating novel coordination chemistry of copper(II) bound to d(CGCGCG) and explored by single-crystal X-ray analysis

B. Spingler, M. Rohner and A. Medina-Molner

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Signal sequence binding to the archaeal signal recognition particle

E. Sauer-Eriksson and T. Hainzl

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Application structures of nucleotide-protein complexes to study RNA recognition by bacterial and archaeal Lsm proteins

A. D. Nikulin, N. V. Lekontseva, V. N. Murina, E. Y. Nikonova, A. O. Mikhaylina and S. V. Tishchenko

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Structural biology of 5hmC-specific endonuclease PvuRts1I

A. A. Kazrani, M. Kowalska, H. Czapinska and M. Bochtler

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X-ray crystallographic and photophysical studies of DNA i-motifs

S. P. Gurung, J. P. Hall, G. Winter, J. A. Brazier, R. Hussain, G. Siligardi, T. Sorensen and C. J. Cardin

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New G-quadruplex DNA structures

B. L. Shivachev, L. T. Dimowa, R. P. Nikolova, H. I. Sbirkova, L. Tzvetanova, P. Hristoff, G. Radoslavov and D. I. Tzanko

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Radiation damage in protein-nucleic acid complexes

C. S. Bury, J. E. McGeehan, M. B. Shevtsov, A. A. Antson and E. F. Garman

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Structural studies on DNA cleavage-and-ligation nucleases of mobile genetic elements involved in spread of antibiotic resistance

R. Pluta, DR. Boer, A. Guasch, S. Russi, J. Ruiz-Maso, C. Fernandez-Lopez, F. Lorenzo-Diaz, M. Lucas, G. del Solar, F. de la Cruz, M. Espinosa and M. Coll

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Structural similarity between the N-terminal domain of LonA proteases and the highly conserved RNA-binding PUA domains

A. Gustchina, A. Wlodawer and T. Rotanova

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Structural investigation of importinβ:importin7:histone1 complex

N. Ivic, S. Bilokapic Halic and M. Halic

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Structure and mechanism of reverse transcriptases

E. Nowak, J. T. Miller, M. K. Bona, J. Studnicka, P. V. Konarev, R. H. Szczepanowski, W. Potrzebowski, D. I. Svergun, J. Jurkowski, J. Bujnicki, S. F. Le Grice and M. Nowotny

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Viral RNA binding by the human IFIT1-IFIT3 protein complex in the innate immune response.

M. W. Górna, G. I. Vladimer, Y. M. Abbas, A. Gebhardt, M. Habjan, B. T. Laudenbach, C. Dimech, I. Y. Xie, K. L. Bennett, B. Nagar, A. Pichlmair and G. Superti-Furga

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Studies of the conformational changes on the ribosomal GTPase EFL1 using SAXS

D. Siliqi, N. Sanchez-Puig, E. de la Mora, A. Méndez-Godoy, D. Altamura, C. Giannini, T. Sibillano and M. Saviano

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The structural basis of asymmetry in DNA recognition and catalysis: binding and cleavage by the I-SmaMI meganuclease

B. W. Shen, B. Walker, A. Lambert, B. L. Stoddard and B. K. Kaiser

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Structural characterization of the STAS domain of prestin

E. Costanzi, G. Lolli, E. Pasqualetto, G. Bonetto and R. Battistutta

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Crystal structure of truncated FlgD from the human pathogen Helicobacter pylori

I. Pulić, L. Cendron, M. Salamina, D. Matković-Čalogović and G. Zanotti

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Structural and biochemical characterization of Sjögren syndrome/scleroderma autoantigen 1 (SSSCA1)

H. J. G. Perdreau-Dahl, H. Guldsten, C. Progida, M. Arntzen, B. Thiede, O. Bakke and J. P. Morth

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Understanding nanoscale order in amorphous pharmaceuticals

K. B. Borisenko, W. Li, G. Buckton, A. Stewart and A. I. Kirkland

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Pharmaceutical drug discovery at the IMCA-CAT Advanced Photon Source user facility

A. Mulichak, K. P. Battaile, J. Digilio, J. L. Muir, E. Zoellner and L. J. Keefe

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Investigating nanocrystalline drugs embedded in a polymeric matrix by Debye function analysis

C. Giacobbe, D. Hasa, D. Voinovich, A. Cervellino, N. Masciocchi and A. Guagliardi

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Understanding packing interactions and physicochemical properties of novel multicomponent crystal forms of azelaic acid-based anti-inflamatory drugs combining X-ray and NMR

M. T. Duarte, I. C. B. Martins, M. Sardo and L. Mafra

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Envisaging ZMOFs towards improved drug delivery and release

V. Andre and M. T. Duarte

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PANDDAs: multi-dataset methods for finding hits from fragment screening by X-ray crystallography

N. M. Pearce, S. Kelm, J. Shi, C. M. Deane and F. von Delft

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Novel inhibitors of beta-lactamase

D. Beshnova, C. Carolan, J. Kallio, C. Hackenberg, V. Lamzin, V. Grigorenko, M. Rubtsova, A. Majouga and A. Egorov

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The crystal structure of a common allergen in complex with its specific patient-derived antibody

A. N. Mitropoulou, A. M. Davies, T. S. Dodev, L. K. James, R. L. Beavil, H. J. Gould, J. M. McDonnell, A. J. Beavil and B. J. Sutton

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Crystal structure comparison methods

J. Rohlíček and M. Hušák

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Light-atom structures: absolute configuration determination and beyond

J. Graf, M. Ruf, H. Ott, B. Noll, S. Freisz, A. Gerisch, B. Dittrich, A. Kleine and C. Michaelsen

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Structure-function analysis of proteins involved in the metabolic pathway of vitamin K acting as major pathogenic factors in Staphylococcus aureus infection

A. M. Murad, C. Wrenger and C. Betzel

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Structural studies of β-lactoglobulin from various species

K. Lewinski, J. I. Loch, P. Bonarek, A. Polit, M. Czub, M. Kopeć and M. Ludwikowska

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Structural studies of new β-lactoglobulin variants possessing modifications introduced to the binding site

J. I. Loch, M. Tworzydło, P. Bonarek, A. Polit, K. Kaczor, M. Siuda, M. Gotkowski and K. Lewinski

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Crystallographic fragment screening: challenges, opportunities and lessons learned

A. Heine, J. Schiebel, N. Radeva, A. Metz, F. U. Huschmann, M. Ühlein, K. Sparta, M. S. Weiss, U. Mueller and G. Klebe

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Polymorphism and phase stability of ketoprofen salts

M. Ben Nasr, A. Doudouh, P. Durand, A. Gansmuller, E. Aubert and E. Espinosa

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Conserved hydrogen bonding in tetrahydrocarbazolone derivatives: influence of solution-state assembly on crystal form nucleation

K. Fucke, R. M. Edkins and E. Hayden

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Structural analysis and molecular docking studies of nitrogen containing steroidal compounds as potential antitumor agents

O. R. Klisurić, E. T. Petri, A. S. Ćelić, K. M. Penov Gaši, M. N. Sakač, J. J. Ajduković, A. R. Nikolić, A. M. Oklješa, M. P. Savić, D. S. Jakimov and E. A. Đurendić

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Human LLT1, a ligand for NKR-P1, and its variability under various conditions

T. Skálová, J. Bláha, K. Harlos, J. Dušková, T. Koval', J. Stránský, J. Hašek, O. Vaněk and J. Dohnálek

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MASSIF1: fully automated macromolecular crystallography

M. W. Bowler and D. Nurizzo

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Designed Armadillo repeat proteins serve as scaffolds for the rational assembly of peptide binders with picomolar affinities

P. Mittl, S. Hansen, P. Ernst and A. Plückthun

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Archaeal species evolved contemporaneously with fungi

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Transferable aspherical atom model refinement of protein and DNA structures against ultra-high-resolution X-ray data

M. Malinska and Z. Dauter

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Purification, structural characterization and homology modeling of a novel neurotoxic peptide (Acra3) from the scorpion Androctonus crassicauda

S. Ozbey, D. Koçak, F. B. Kaynak and F. Çalışkan

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Molecular modelling studies of protein-ligand interactions on haloalkane dehalogenases

M. Kutý, P. Malcher and I. K. Smatanova

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Detection of trans–cis flips and peptide plane flips in protein structures

W. G. Touw, R. P. Joosten and G. Vriend

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Novel network perspective on the structure, function and dynamics of proteins

M. Albrecht and D. T. Nadezhda

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Comparing electrostatic potentials from experiment, point charges and theory

C. M. Wandtke, J. Luebben and B. Dittrich

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BORGES libraries: from phasing to structural bioinformatics

M. Sammito, C. Millán, R. J. Borges, L. T. Eyck and I. Usón

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Identification and structural modeling of a novel virulence factor from H. pylori

B. Kaplan-Türköz

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Crystal structure of YwpF from Staphylococcus aureus reveals its architecture comprised of a β-barrel core domain resembling type VI secretion system proteins and a two-helix pair

K.-Y. Lee, S. J. Lee, D.-G. Kim and B.-J. Lee

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PDB2INS - an interface to SHELXL refinements of macromolecules

A. V. Luebben, J. Luebben and G. M. Sheldrick

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Analyzing protein-protein contacts at the PDB-wide level

G. Capitani, J. Duarte, K. Baskaran, N. Biyani and S. Bliven

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Application of magnetically oriented microcrystal array to X-ray and neutron crystallography

S. Tsukui, F. Kimura and T. Kimura

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Adsorption of hydrocarbons in the porous borohydride framework γ-Mg(BH₄)₂

M. G. Babashkina, N. A. Tumanov, D. A. Safin, V. Ban, B. Richter, T. R. Jensen, M. R. Hudson, C. M. Brown, G. N. Iles, S. W. Jorgensen and Y. Filinchuk

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Structure resolution of the complex γ-La₆W₂O₁₅

S. Kodjikian, C. Lepoittevin, H. Klein, T. Schönenberger, O. Leynaud, M.-H. Chambrier and F. Goutenoire

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Exploring molecular recognition mechanisms in the multistep phosphorelay signaling in plants: crystal structure of His phosphotransmitter AHP2 and modeling of its interaction with sensor histidine kinase CKI1

O. Degtjarik, R. Dopitová, D. Reha, S. Puehringer, B. Pekarová, O. Otrusinová, M. Kutý, M. S. Weiss, L. Žídek, L. Janda, I. K. Smatanová and J. Hejátko

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The keratin-10 binding region of the pneumococcal serine rich repeat protein (PsrP) forms a domain-swapped dimer and intermolecular β-sheets – implications for biofilm formation of Streptococcus pneumoniae

T. Schulte, J. Löfling, C. Mikaelsson, A. Kikhney, K. Hentrich, A. Diamante, C. Ebel, S. Normark, D. Svergun, B. Henriques-Normark and A. Achour

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Mechanistic basis for site-specific functions of focal adhesion kinase

S. T. Arold, K. Brami-Cherrier, N. Gervasi, K. W. Walkiewicz, G. Kadareé and J.-A. Girault

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Structural studies of the human Nuclear EXosome Targeting complex

N. Sofos, M. B. Winkler and D. E. Brodersen

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Crowning proteins: modulating the protein properties using crown ethers

C.-C. Lee, M. Maestre-Reyna and A.H.-J. Wang

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Crystallization of transcriptional metalloregulator protein CueR in complex with Hg²⁺

V. Bugris, R. K. Balogh, V. Harmath, Z. Filákovics, S. Brockhauser and A. Jancsó

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The latest developments of detecting and sorting protein micro- and nano-crystals

L. Thormann, R. Schubert, A. Meyer, K. Dierks, M. Perbandt and C. Betzel

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Structural basis for sensitivity of fluorescent proteins to molecular oxygen investigated by high-pressure crystallography

B. Lafumat, A. Royant, E. de Rosny, P. Van der Linden, G. Leonard and P. Carpentier

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The feasibility of crystallization of flexible proteins using maltose-binding protein

Y. Hanazono, K. Takeda and K. Miki

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Multicomponent mixtures for ligand solubilization and cryoprotection

E. A. Stura, L. Ciccone and L. Tepshi

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Crystal transformation using IR laser radiation

B. H. Ross, E. Stahl, S. Krapp, R. Huber and R. A. Kiefersauer

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Applying robust statistical methods to assess the effect of excess solvent in long wavelength data collection

S. Horrell, R. Duman, J. Sanchez-Weatherby, R. Strange and A. Wagner

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Innovative protein crystallization screens

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Protein surface modifying agents in protein crystallization

J. Hašek, T. Skálová, P. Kolenko, J. Dušková, T. Koval, K. Fejfarová, J. Stránský and J. Dohnálek

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Nano-diffraction in STEM and fluctuation electron microscopy of phase-change material

M. Bornhöfft, T. Saltzmann, J. Benke, P. M. Voyles, U. Simon, M. Wuttig and J. Mayer

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A new cubic phase in the Li-Mn-Ge-O system solved by 3D electron diffraction methods

H. Klein, C. Lepoittevin, S. Kodjikian, L. Ding, C. V. Colin, C. Darie and P. Bordet

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A new fast method to derive crystallite size distributions (CSD) from 2D X-ray diffraction data.

S. H. Neher, C. Marwen, F. Andrzej, K. Helmut and W. F. Kuhs

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Is it possible to collect reliable data on a laboratory diffractometer for a single crystal containing giant disordered supramolecules?

E. V. Peresypkina and A. V. Virovets

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Automated data analysis for X-ray diffraction experiments in chemical crystallography

M. Gerstel, D. R. Allan, A. W. Ashton, P. V. Hathaway, H. Nowell, S. A. Barnett, M. R. Warren and G. Winter

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Measuring the magnitude and sign of the effective piezoelectric coefficient by mechanical impact method

S. Roshchenko and K. Zakutailov

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Crystal branching phenomena in calcite as a consequence of anisotropic impurity incorporation at nonequivalent step type geometries?

F. Wiethoff and J. Schreuer

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The crystal structure of a davidite related ternary oxide La_1.78Mn_6.6Ti_13.62O₃₈

A. Golobič, M. Vidmar, S. D. Škapin, D. Suvorov and A. Meden

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High-temperature behaviour of astrophyllite and magnesioastrophyllite from Khibiny massif (Kola peninsula, Russia)

E. S. Zhitova, M. G. Krzhizhanovskaya, S. V. Krivovichev and V. N. Yakovenchuk

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Synthesis, structure and low-temperature behaviour of sidorenkite/bonshtedtite-like sodium carbonophosphates containing Ni(II), Fe(II) and Mn(II)

S. Riva and S. Margadonna

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Temperature and pressure induced phase transitions in chevkinite group. A joint XRD, XPS and EPMA structural studies

M. Stachowicz, K. Woźniak, B. Bagiński and R. Macdonald

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Characterization of Mn octahedral molecular sieves by electron diffraction and Rietveld refinement

E. Mugnaioli, E. Mugnaioli, M. Gregorkiewitz, M. Gemmi and M. Merlini

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Size-controlled synthesis of a mordenite type zeolite from organic template free initial gel

Y. A. Kalvachev and T. D. Todorova

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Seed-mediated synthesis of nanosized crystals of Beta zeolite

B. Z. Barbov and Y. A. Kalvachev

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RbMnPO₄ zeolite-ABW-type material: a new multiferroic mineral related material

S. Prugovecki, G. Nénert, L. Lin, R. Kremer, H. Ben Yahia, C. Ritter, E. Gaudin and O. Isnard

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Enamel microstructure and tooth embryonic development

A. Kallistová, I. Horáček, P. Čejchan and R. Skála

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High-temperature, high-pressure hydrothermal synthesis of uranium silicates and germanates

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Effective transport of electronic excitation energy through zeolite channels: a structural study

L. Gigli, R. Arletti, J. G. Vitillo, G. Martra, G. Alberto, G. Tabacchi, E. Fois, S. Quartieri and G. Vezzalini

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Cronstedtite-1M, occurence and structure

J. Hybler, M. Klementová, I. Pignatelli and R. Mosser-Ruck

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The crystal structure of symplesite

G. Jovanovski, T. Runčevski, P. Makreski and R. E. Dinnebier

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Mineral-like phases in the MO–CdO–As₂O₅–H₂O system (M²⁺ = Mg, Mn, Fe, Co, Ni, Cu, Zn)

T. Đorđević, S. Gerger and L. Karanović

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MD study of radiation damage in zircon in connection with the problem of utilization of high-level waste

O. Hrechanivskyi and V. Urusov

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Nanoscale structure refinement of pyroxenes using precession electron diffraction tomography

D. Jacob, P. Roussel, L. Palatinus, Y. N. Tankeu, C. Domeneghetti and F. Camara

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Structural distortion of biogenic aragonite in Ranella olerea mollusc shell layers

S. Ouhenia, D. Chateigner and S. Gascoin

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Crystal math – when numerical algorithms meet black magic

M. Pillong, E. Görlach, G. A. Landrum, P. Piechon, J. G. P. Wicker, R. I. Cooper and T. Wagner

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Substituent effects in nitro derivatives of carbazole investigated by XRD studies and DFT calculations

K. Ejsmont, K. Gajda, B. Zarychta, K. Kopka and Z. Daszkiewicz

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Hydrogen bonds in supramolecular crystals of carboxylic acid salts with aliphatic amines

P. Sołtysiak, B. Dziuk, B. Zarychta and K. Ejsmont

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Atomic nature of the high anisotropy of borate thermal expansion

S. K. Filatov and R. S. Bubnova

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Approach to determination the thermal expansion tensor and its interpretation

R. S. Bubnova, V. A. Firsova, S. N. Volkov and S. K. Filatov

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Structure and electrical properties of Cr₂O₃-Fe₂O₃-P₂O₅ and Cr₂O₃-PbO-Fe₂O₃-P₂O₅ glasses and glass-ceramics

A. Šantić, A. Moguš-Milanković, Z. Skoko and D. E. Day

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Synthesis, molecular structure and spectroscopic characterization of N-(4-nitrophenyl)-2,2-dibenzoylacetamide (NPDBA): with experimental (X-ray, FT-IR, ¹H and ¹³C NMR and UV-Vis) techniques and theoretical calculations

S. Yalcın, U. Ceylan, A. O. Sarıoglu, M. Sönmez and M. Aygün

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Unusual thermal polymorphic transformation I−43d ↔ P2₁/a ↔ Ia-3d of KBSi₂O₆

M. G. Krzhizhanovskaya, R. S. Bubnova, E. S. Derkacheva, W. Depmeier and S. K. Filatov

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A new structural type in alkaline rare-earth sulfides MRES2 and TlRES2

J. Fábry, L. Havlák, M. Henriques, M. Dušek, J. Rohlíček, M. Pasciak, M. Kopecký and J. Kub

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A kaleidoscope of hypercoordinated alkali metal imidazolates: single source precursors for hybrid borohydrides

D. A. Safin, K. Robeyns, N. A. Tumanov, V. Ban and Y. Filinchuk

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A crystallographic characterization of pseudo single-crystal Ni-base superalloy - thermal expansion and lattice misfit

K. Demtröder, G. Eggeler and J. Schreuer

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Combining X-ray diffraction and pyroelectric measurements for phase transition investigations

E. Mehner, S. Jachalke, J. Hanzig, H. Stöcker, C. Richter, M. Zschornak and D. C. Meyer

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Effect of pristine nanostructure on first cycle electrochemical characteristics in lithium-excess cathode ceramics

L. Riekehr, J. Liu, B. Schwarz, F. Sigel, Y. Xia and H. Ehrenberg

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Structure, dielectric and electric properties of diisobutylammonium hydrogensulfate crystals

T. J. Lukianova, V. Kinzhybalo, E. Markiewicz, B. Hilczer and A. Pietraszko

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