Acta Crystallographica Section A
Acta Crystallographica
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Volume 67| Part a1

ISSN: 2053-2733

August 2011 issue

Abstracts of the XXII IUCr Congress

Madrid, Spain, 22-30 August 2011

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abstracts

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About the VLD phasing approach and the variance of electron-density maps

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From the structure and function of the ribosome to new antibiotics

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Heterogeneity within order in metal–organic frameworks

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What we have learned from structures of the ribosome

V. Ramakrishnan

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The spectacular architecture of the ribosome and clues about its origin

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Structural studies of macromolecular assemblies playing roles in transportation

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Time-resolved nanocrystallography with X-ray lasers

J. C. H. Spence

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Topological characterization of coordination networks and metal–organic frameworks

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Crystallography and HIV-1 vaccine design

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Structural characterization of applied organic materials and soft matter

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Crystalline molecular flasks

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Microtubule-kinetochore interactions

E. Nogales, G. Alushin and V. Ramey

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Use of external fields in the melt growth of semiconductors

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Discovery of post-Perovskite at high pressure and its geophysical implications

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Exploration of the protein universe with high-throughput structural biology

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Energy-related materials: borohydrides

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Crystal engineering of flexible metallorganic networks

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Bacterial pathogenesis and peptidoglycan degradation machines

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Coherence in crystallography for imaging materials and biology

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Structure–property relationships of inclusion compounds

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Validation and errors in protein structures

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Prenucleation clusters and crystallization control by additives

H. Cölfen, D. Gebauer, M. Kellermeier and A. Verch

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Atomic-resolution real-space imaging and aberration-corrected electron microscopy

S. J. Pennycook

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Life at the single-molecule level

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From plane groups to quasilattices: Hispano-Islamic art of the Alhambra, Cordoba and Sevilla

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Charge densities and materials crystallography

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The SHELX approach to experimental phasing of macromolecules

G. M. Sheldrick

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Ab initio structure solution by automated electron diffraction tomography (ADT)

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Conflicts and complicities between crystallography, solid-state NMR and vibrational circular dichroism (VCD)

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E. coli co-translational targeting complexes studied by cryo-EM

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Topological variations in inorganic oxocompounds: origin of structural diversity

S. V. Krivovichev

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XAFS contribution to protein structure–function investigations

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High-pressure studies of molecular crystals

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Powder diffraction at the nanoscale: structure and defects

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Molecular basis of antihistamine specificity against human histamine H1 receptor

S. Iwata, T. Shimamura, M. Shiroishi, S. Weyand, H. Tsujimoto, G. Winter, V. Katritch, R. Abagyan, V. Cherezov, W. Liu, G. W. Han, T. Kobayashi and R. C. Stevens

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Structure of quasicrystalline surfaces

R. McGrath and H. R. Sharma

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Magnetic neutron crystallography – commensurate and incommensurate structures

A. M. Balagurov

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XDX – an initial solution to crystallization

J. Newman, E. H. Snell, J. Luft, F. von Delft, J. Müller-Dieckmann, K. Taylor, D. Ratcliffe and V. J. Fazio

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Crystal engineering. From molecules to crystals

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Frustration and spin lattice coupling in pyrochlores magnets and multiferroics

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Fifty years of defect imaging – focusing on dislocation core structure

A. Howie and M. Whelan

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Structure, oligomerization and mechanism of dynamin superfamily proteins

O. Daumke, S. Gao, K. Fälber, C. Shah, R. Lundmark, H. McMahon, B. Hegde, R. Langen, A. von der Malsburg, G. Kochs and O. Haller

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Telomerase structure function

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Structural basis of the anaphase promoting complex

D. Barford, A. Schreiber, F. Stengel, Z. Zhang, R. Enchev, E. Kong, E. P. Morris, C. V. Robinson and P. da Fonseca

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Complement convertase formation based on the structures of C3b in complex with factors B and D

F. Forneris, D. Ricklin, J. Wu, A. Tzekou, R. S. Wallace, J. D. Lambris and P. Gros

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Crystal structure of the usher:chaperone:adhesin subunit complex – insights into pilus assembly mechanism

G. Phan, H. Remaut, W. Allen, S. Geibel, A. Lebedev, N. Henderson, D. Thanassi and G. Waksman

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Cryo-EM of the ribosome–SecYEG complex in nanodiscs

R. Beckmann, J. Frauenfeld, J. Gumbart and K. Schulten

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Dynamics and stability in virus maturation: mechanisms of a molecular machine

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Lessons learned from the cryoEM and X-ray structures of the human adenovirus

Z. H. Zhou and H. Liu

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Crystal structure of the open conformation of the mammalian chaperonin CCT in complex with tubulin

I. G. Muñoz, H. Yébenes, M. Zhou, P. Mesa, M. Serna, A. Y. Park, E. Bragado-Nilsson, A. Beloso, G. de Cárcer, M. Malumbres, C. V. Robinson, J. M. Valpuesta and G. Montoya

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Pattern recognition for modeling in very low resolution density maps

P. Heuser and V. S. Lamzin

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Structure and self-assembly of amyloid peptide-based hydrogelators

I. W. Hamley and V. Castelletto

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Crystalline versus amorphous molecular gels: two distinct classes of self-assembled structures with unique biological connections

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Dynamic covalent molecular gelators: in control of soft matter properties by dynamic covalent chemistry

J. H. van Esch, C. B. Minkenberg, J. Boekhoven, E. Mendez, G. J. M. Koper and R. Eelkema

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The relationship between crystallisation and gel formation in low molecular weight gelators

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New insights into the polymerization and structural mechanisms of the polydiacetylene DCHD: an X-ray/MEM study

B. Bagautdinov, H. Tanaka, C.-H. Shih, K. Sugimoto, S. Sasaki, K. Tashiro and M. Takata

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Small-angle neutron scattering studies on catalyst ink of fuel cell

M. Shibayama, T. Matsunaga, T. Kusano, K. Amemiya and N. Kobayashi

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Industrial SAS activities at European facilities ESRF and ILL

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SAXS in support of industrial research at DuPont

J. D. Londono, J. Meth, B. A. Wood, P. M. Cotts, G. Beaucage and S. J. Weigand

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SAXS and SANS for industrial materials-by-design

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In situ SAXS studies of Jarosite formation

H. E. A. Brand, N. V. Y. Scarlett, I. E. Grey, R. Knott and N. Kirby

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New tools for the analysis of in situ XRPD data: symmetry-mode analysis, parametric Rietveld refinement and MEM

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A high-energy view of structure in negative thermal expansion materials

A. P. Wilkinson, C. R. Morelock, B. K. Greve, L. C. Gallington, A. C. Jupe, K. W. Chapman and P. J. Chupas

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Behavior of SiO₂ in helium pressure medium

T. Yagi, T. Sato and N. Funamori

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High-pressure polymorphism of ammonia hydrates

A. D. Fortes, G. Griffiths, R. J. Needs, C. J. Pickard and T. Hansen

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Structural evolution of Ca_0.4Sr_0.4Nd_0.2Mn_1−xCr_xO₃; 0 ≤ x ≤ 0.2 perovskites

T. Tan, Q. Zhou, B. J. Kennedy, Q. Gu, J. A. Kimpton and J. R. Hester

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Evolutionary crystal structure prediction: method and results

A. R. Oganov, A. O. Lyakhov and Q. Zhu

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In silico crystallisations of organic molecules: what have we learnt?

A. J. Cruz-Cabeza

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Disorder in organic crystals: modelling and prediction

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Validating multiple DFT-D methods for crystal-structure prediction

J. van de Streek and M. A. Neumann

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IsoQuestCSP: analyzing sets of predicted crystal structures and selecting the true structure

R. de Gelder, J. M. M. Smits, M. Boeije, H. Meekes and E. Vlieg

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Pulsed neutron sources for neutron crystallography: new and future capabilities

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Investigation of nanometer structures with soft X-ray FEL radiation at FLASH

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Linac Coherent Light Source: status and plans for expansion

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X-ray layout and radiation properties of the European XFEL

T. Tschentscher, W. Decking, T. Limberg, J. Pflüger, H. Sinn, E. A. Schneidmiller and M. V. Yurkov

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A multi-purpose neutron diffractometer at the ILL: the state-of-the-art of D19

S. C. Capelli, S. A. Mason, V. T. Forsyth, J. R. Allibon and J. Archer

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The recognition of endocytic signal sequences by the AP2 complex

P. Evans, D. Owen, B. Kelly, A. McCoy and L. Jackson

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Molecular basis for rotational switching in the bacterial flagellar motor

D. Stock and L. K. Lee

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Structure and function of protein-based metabolic organelles in bacteria

T. Yeates, M. Thompson, F. Sheng, J. Kopstein, M. Sawaya, D. Cascio and C. Crowley

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Unlikely crystals: poxvirus spheroids in vivo crystallization

F. Coulibaly, M. Hijnen, S. Cingi, M. Bergoin, V. Olieric and C. Schulze-Briese

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X-ray structure of a functional full-length dynein motor domain

G. Kurisu, T. Kon, R. Shimo-Kon and K. Sutoh

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Generating functions for structure and chemical composition

F. C. Hawthorne

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Modulation of structures and gas storage properties in MOF materials

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New findings in topological crystal chemistry with TOPOS

D. M. Proserpio and V. A. Blatov

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The role of metal cations as template species in zeolite framework formation

E. Gobechiya, L. Van Tendeloo, A. Depla, E. Verheyen, J. Martens and C. Kirschhock

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A new approach to crystal-structure prediction

O. Gagne and F. C. Hawthorne

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Crystals, cures and conundrums

A. J. Florence, N. Shankland and K. Shankland

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Solving structures from powder data using maximum entropy and charge flipping

C. Gilmore and K. Shankland

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Macromolecular powder diffraction: from structure to drug

I. Margiolaki, J. Wright and A. N. Fitch

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Pseudo-polymorphic transition of pharmaceutical crystals revealed by SDPD method

H. Uekusa, M. Aoki and K. Fujii

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Structure determination of barbiturate derivative using X-ray powder diffraction

A. M. Moustafa, I. Farag and E.-S.M. Shalby

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Accurate mass, models and resolution for high-throughput structural analyses

J. A. Tainer, R. P. Rambo, G. L. Hura and M. Hammel

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A system for automated data analysis and interpretation for biological solution SAXS

M. V. Petoukhov, D. Franke, A. G. Kikhney, P. V. Konarev and D. I. Svergun

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Quality control of protein standards for molecular mass determinations by SAXS

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The molecular weight of proteins from a single SAXS measurement on a relative scale

M. de Oliveira Neto, H. Fischer, H. B. Napolitano, I. Polikarpov and A. F. Craievich

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The role of conformational change in HIV maturation revealed by SAXS

N. P. Cowieson, M. Hijnen, J. Wilce, M. Wilce, J. Mak and N. Kirby

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High-pressure examination of salicylaldoximes complexes for metal extraction

P. J. Byrne, J. Chang, S. Parsons and P. Tasker

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Pressure-induced collapse of H-bonded structures

M. Podsiadło and A. Katrusiak

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Study of palladium thioether complexes at high pressure

H. L. S. Wong, A. J. Blake, J. McMaster, M. Schröder and D. R. Allan

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Effect of high pressure/low temperature on cysteine, its salts and derivatives

V. S. Minkov, B. A. Kolesov, S. V. Goryainov, V. A. Drebushchak, T. N. Drebushchak, A. G. Ogienko and E. V. Boldyreva

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NH⋯N hydrogen bonds in high-pressure phase of imidazole

D. Paliwoda, K. F. Dziubek and A. Katrusiak

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Features and development of BEST

A. N. Popov and G. P. Bourenkov

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Remote access and automation at SSRL

A. González, A. Cohen, A. M. Deacon, T. Eriksson, S. McPhillips, M. Soltis, H. Chui, P. Dunten, M. Hollenbeck, I. Mathews, M. Miller, T. McPhillips, P. Moorhead, P. Phizackerley, N. Sauter, C. Smith, J. Song, H. van dem Bedem and Y. Tsai

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Automation and remote access at SPring-8 MX beamlines

K. Hasegawa, G. Ueno, T. Hikima, H. Murakami, K. Hirata, Y. Furukawa, T. Kumasaka and M. Yamamoto

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Automated synchrotron crystallography for drug discovery: the LRL-CAT beamline at the APS

S. R. Wasserman, M. M. Holdmann, J. W. Koss, D. Lewis, L. L. Morisco, S. T. Sojitra, K. D. Visscher and S. K. Burley

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Optimising X-ray experiment strategy on-the-fly based on feedback from automated structure solution

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In search of Nature's secrets – controls on biomineralisation

S. L. S. Stipp, T. Hassenkam, K. Sand, M. Yang, N. Bovet, L. Schultz and K. E. Henriksen

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Biological and environmental influence on Mediterranean corals calcium carbonate precipitation

G. Falini, S. Goffredo, P. Vergni, M. Reggi, E. Caroselli, F. Sparla, O. Levy and Z. Dubinsky

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Intracrystalline molecule-induced changes in the crystal structure of biogenic and biomimetic calcium carbonates

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Control of calcium carbonate precipitation during avian eggshell formation

A. Rodriguez-Navarro, A. Hernandez-Hernandez, J. Gozmez-Morales, J. Gautron, Y. Nys and J. M. García-Ruiz

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Biodiversity of hierarchical architectures and texture in calcite biomaterials

W. W. Schmahl, E. Griesshaber, A. Goetz, K. Kelm, J. Deuschle, G. Jordan and A. Gigler

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Structural and functional analysis of the ISW1a chromatin remodeling complex

K. Yamada, T. D. Frouws, B. Angst, K. Schimmele, D. F. Sargent and T. J. Richmond

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Combinatorial readout of histone H3 modifications specifies localization of ATRX to heterochromatin

S. Eustermann, J.-C. Yang, M. Law, R. Amos, C. Jelinska, L. Chapman, R. Gibbons, D. Rhodes, D. Higgs and D. Neuhaus

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Molecular mimicry in the assembly of chromatin protein complexes

A. Mattevi, M. Tortorici, S. Pilotto, D. Bonivento, G. Ciossani and A. Karytinos

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Structural basis of the versatile DNA recognition by the methyl CpG binding domain of MBD4

M. Ariyoshi, J. Otani, K. Arita, M. Kinoshita and M. Shirakawa

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Structure of a CENP-A-histone H4 heterodimer in complex with chaperone HJURP

N. Yang, H. Hu and R.-M. Xu

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Engineering immunity against HIV-1 using designed antibody constructs

P. J. Bjorkman, M. A. Anaya, S. Bai, R. Diskin, T. J. Feliciano, E. P. Flanagin, R. P. Galimidi, H. Gao, P. N. P. Gnanapragasam, J. R. Keeffe, T. Lee, P. M. Marcovecchio, M. D. Politzer, A. P. West Jr and Y. Wu

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The multiple personalities of transthyretin

E. Sauer-Eriksson, A. Olofsson, F. Almqvist and A. Öhman

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Structural biology and medicinal chemistry in neglected diseases of poverty

G. Oliva, R. S. Ferreira, R. V. C. Guido, H. M. Pereira, R. C. Garratt and A. D. Andricopulo

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X-ray microdiffraction reveals structural features of amyloid deposits in situ

J. Doucet, F. Briki, J. Vérine, P. Bénas, B. Fayard, M. Delpech, G. Grateau and M. Riès-Kautt

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Insights into the food-poisoning toxin Clostridium perfringens enterotoxin

C. Naylor, C. Savva, T. Yelland, D. Briggs, M. Popoff and A. Basak

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Designer enzymes

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Molecular probes as starting point for structure-based lead development

A. Heine, J. Behnen, H. Köster, T. Craan, S. Brass and G. Klebe

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Supramolecular synthons in crystal engineering

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Cocrystallization of amino acids

S. A. Raza and I. D. H. Oswald

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The XPac dissimilarity index as a quantitative descriptor of isostructurality

T. Gelbrich, T. L. Threlfall and M. B. Hursthouse

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Structure of nanosized crystals by total X-ray diffraction

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Contrasting P- and T-induced amorphization using ZrW₂O₈ and ZIF-4 as case studies

D. A. Keen, T. D. Bennett, A. K. Cheetham, M. T. Dove, A. L. Goodwin and M. G. Tucker

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Diffraction and nanoscale molecular electronics

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Debye–Waller factor and thermal expansion in gold nanoparticles

A. Gomez, D. Zanchet, B. Pritchard and S. Kyciaa

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Debye function analysis on disordered metal–organic compounds: the pathfinder [Ru(CO)₄]_n

A. Cervellino, N. Masciocchi, A. Maspero and A. Guagliardi

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High-pressure synthesis, structure and properties of novel superhard phases

V. L. Solozhenko

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Amorphization, insertion and reactions in microporous materials at high pressure

J. Haines, O. Cambon, F. Alabarse, B. Coasne, C. Levelut, M. Santoro, F. Gorelli, D. Keen and S. Kohara

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High-pressure synthesis of transition metal hydrides

T. Scheler, O. Degtyareva, C. Guillaume, J. Proctor, S. Evans and E. Gregoryanz

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Xe-H₂O compound synthesized at extreme conditions

C. Sanloup, S. Bonev, M. Hochlaf, H. Maynard-Casely and M. Mezouar

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Structural, magnetic and electrical properties of iron hydride

N. Hirao, Y. Ohishi, T. Matsuoka, T. Mitsui, K. Takemura, K. Shimizu, A. Machida and K. Aoki

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Disordered and incommensurate crystal structures by transmission electron microscopy – some examples

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Symmetry considerations in commensurate and incommensurate multiferroic materials

J. M. Perez-Mato, J. L. Ribeiro, V. Petricek and M. I. Aroyo

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Affine extensions of noncrystallographic groups and quasilattices

R. Twarock, T. Keef and J. Wardman

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The Lie group of translations: a unified way for describing structures, modulated or not

P. Kocian, K. Schenk and G. Chapuis

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On subgroups of hyperbolic crystallographic groups

L. P. M. L. N. De, R. P. Felix and G. R. Laigo

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Interfaces of lanthanum and strontium manganite superlattices

A. B. Shah, B. B. Nelson-Cheeseman, S. J. May, J.-M. Zuo, A. Bhattacharya and J. C. H. Spence

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Interfacial magnetism by resonant X-ray reflectivity

S. Grenier, J.-M. Tonnerre, E. Jal, M. Elzo and N. Jaouen

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High-energy X-ray surface and interface scattering

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High-resolution STEM study of InGaAs/InAlAs and Si/Ge heterostructures

A. Vasiliev, V. V. Roddatis and M. V. Koval'chuk

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Spatial resolution of electronic structure through modeling reflectivity spectra

K. H. Stone and J. B. Kortright

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Evolution and dynamics of protein complexes

S. A. Teichmann, E. D. Levy, J. A. Marsh and S. De

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Structural insight into the regulation of AMP-activated protein kinase

J.-W. Wu, L. Chen and Z.-X. Wang

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A pseudokinase mediates cell wall integrity in Mycobacterium tuberculosis

C. L. Gee, K. G. Papavinasasundaram, S. R. Blair, C. E. Baer, A. M. Falick, D. S. King, J. Griffin, H. Venghatakrishnan, J.-R. Wei, E. J. Rubin, C. M. Sassetti and T. Alber

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Structural basis for vitamin B₁₂ uptake

C. B. F. Andersen, M. Madsen, T. Storm, S. K. Moestrup and G. R. Andersen

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Structural basis of cargo recognition by the myosin-X MyTH4-FERM domain

Y. Hirano, T. Hatano, A. Takahashi, M. Toriyama, N. Inagaki and T. Hakoshima

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Recent efforts on phase determination by S-SAD

B.-C. Wang and J. P. Rose

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Macromolecular OD structures

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Extending the limits in solving and rebuilding molecular replacement structures

R. J. Read, A. J. McCoy, T. C. Terwilliger, F. DiMaio and D. Baker

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Phasing of an unpredicted palindromic coiled-coil motif

B. Franke, D. Rodriguez, I. Uson and O. Mayans

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S-SAD phasing of protein O-fucosyltransferase-1 at a resolution of 2.6 Å in the monoclinic space group C2

S. Panjikar, M. Weiss and R. H. Guerrero

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Molecular tectonics: design of enantiomerically pure tubular crystals

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Fluorocarbon control of crystal structures: NLO materials and supramolecular LCs

G. Resnati, D. W. Bruce, P. Metrangolo, T. Pilati and G. Terraneo

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Unprecedented chemical and thermal stability of MOFs with exposed metal sites

S. Galli, V. Colombo, A. Maspero, G. Palmisano, N. Masciocchi and J. R. Long

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From molecules, via supramolecular assembly, to tunable physical properties

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Probing mechanical anisotropy in molecular crystals using nanoindentation methods

S. Varughese, M. S. R. N. Kiran, U. Ramamurty and G. R. Desiraju

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Removal of hydrocarbons from water by using organophilic zeolites

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Synthesis and structures of new layered and framework anion-exchangeable hydroxides

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LHT-9: layered nano-material with reductive adsorption and exchange properties

W. Depmeier, S. N. Britvin, A. Lotnik, L. Kienle, S. V. Krivovichev, Y. I. Korneyko and B. E. Burakov

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Solid-state synthesis of mixed trihalides via reversible absorption of dihalogens by non-porous onium salts

J. Martí-Rujas, L. Meazza, G. Terraneo, C. Castiglioni, R. Milani, T. Pilati, P. Metrangolo and G. Resnati

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Experimental visualization of breathing in fluorous metal–organic frameworks from single-crystal diffraction – functionalized MOFs for gas storage and separation

X. Wang, C. Yang and M. A. Omary

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Understanding hydrogenation properties of various hydrogen storage materials from their local structure

H. Kim, K. Sakaki, Y. Nakamura, E. Akiba and T. Proffen

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Analysis of isotropic nanostructured systems using SAS

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Competition between PCBM aggregation and P3HT crystallization in thin films upon annealing

U-S. Jeng, W.-R. Wu, C.-J. Su, K.-H. Wei, M.-S. Su, M.-Y. Chiu, C.-Y. Chen, W.-B. Wu and A.-C. Su

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Ultra-small-angle X-ray scattering–X-ray photon correlation spectroscopy: a new measurement technique for in situ studies of equilibrium and nonequilibrium dynamics

F. Zhang, A. J. Allen, L. E. Levine, J. Ilavsky and G. G. Long

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RDF studies on microstructural changes in coir fibre by the action of enzymes

P. Dasgupta, A. K. Guha, M. M. Khan, B. Mondal and M. Roy

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COD: an open-access tool for searching and retrieving crystallographic data

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The wwPDB and future perspectives in sharing macromolecular data

H. M. Berman, G. J. Kleywegt, J. L. Markley and H. Nakamura

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Possible futures for small-molecule crystal structure archives?

C. R. Groom, I. Bruno, J. Cole and J. Leibeschuetz

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Graphical query interfaces for inorganic crystallographic databases

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Comparison of surface fractal features of thermophilic and mesophilic proteins

S. Ramakumar, P. Mahanta, S. Gupta and B. K. Manoj

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Controlling stress in GaN-on-Si

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Diffuse X-ray scattering from defects in GaN epitaxial layers

V. Holý and M. Barchuk

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Lithium niobate: a smart material for various applications in optoelectronics

M. D. Fontana, S. Mignoni, R. Hammoum and P. Bourson

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Study of the thermal anisotropy of KLu(WO₄)₂ for high-power laser applications

M. Aguiló, M. C. Pujol, X. Mateos, J. J. Carvajal and F. Díaz

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The optical spectra of Sr₂SiO₄:Eu²⁺ nanocrystals

Y. J. Kim and J. S. Lee

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Perspectives on the crystal structure of human adenovirus

V. S. Reddy, S. K. Natchiar, T.-M. Mullen and G. R. Nemerow

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Structures of porcine adenovirus type 4 and bacteriophage T4 long tail fibres

M. J. van Raaij, P. Guardado-Calvo, S. G. Bartual, J. M. Otero, C. Garcia-Doval, A. L. Llamas-Saiz and G. C. Fox

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The cell fusion proteins of the 'FF' family are homologous to class II viral fusion proteins

F. A. Rey, J. Perez-Vargas, T. Krey and B. Podbilewicz

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Structural basis for the inhibition of apoptosis by Epstein–Barr virus BHRF1

M. Kvansakul, A. H. Wei, J. I. Fletcher, S. N. Willis, L. Chen, A. W. Roberts, D. C. S. Huang and P. M. Colman

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Crystal structure of the N-terminal domain of HIV-1 capsid in complex with an assembly-inhibiting nanobody

L. Castillo, J. Helma, P. Guardado, U. Rothbauer, F. Rey, H. Leonhardt and H.-G. Kräusslich

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Modeling diffuse scattering using evolutionary algorithms and super computing

T. Michels-Clark, M. Chodkiewicz, C. Hoffmann, J. Hauser, A. Linden, V. Lynch, T. Weber and H.-B. Bürgi

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Diffuse scattering from stacking faults: scaling of pair correlation function

D. Pandey and P. Tiwary

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Diffuse scattering from molecular crystals

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A new model of correlated disorder in relaxor ferroelectrics

D. Chernyshov, A. Bosak, S. Vakhrushev and M. Krisch

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Diffuse scattering in one-dimensional 'liquid-like' aperiodic composites

L. Guérin, C. Mariette, B. Toudic, P. Rabiller, C. Ecolivet and M. Hollingsworth

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The impact of crystallography on design of adsorption and catalytic sites in zeolites

J. A. Martens, S. Heyle and C. E. A. Kirschhock

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Indenyl nickel catalysts: the effect of structure on oligomerisation reactions

C. S. B. Gomes, L. C. Silva, S. I. Costa, M. T. Duarte and P. T. Gomes

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Trapping and visualization of catalytic intermediates

B. Stec, M. F. Roberts and E. R. Kantrowitz

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Catalytic decomposition of ammonia monitored by in situ X-ray diffraction studies

C. Weidenthaler, V. Tagliazucca, U. Holle, M. Feyen and F. Schüth

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Mechanism of PSII oxygen evolution predicted from its 1.9 Å resolution structure

N. Kamiya, K. Kawakami, Y. Umena and J.-R. Shen

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Rietveld refinement using G-Faktor applied on early OPC hydration

J. Neubauer and F. Goetz-Neunhoeffer

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Materials development; novel applications of time-resolved diffraction

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Nonlinearity in residual stress measurements using X-ray powder diffraction

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The development of rapid tomographic energy-dispersive diffraction imaging TEDDI

R. J. Cernik, S. M. Jacques and C. Egan

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Crystalline texture in Zr-based alloys tubes

C. P. Buioli, A. D. Banchik and P. Vizcaíno

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Low-voltage electron diffractive imaging

O. Kamimura, T. Dobashi, Y. Maehara and K. Gohara

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Strain at the nanoscale revealed by three-dimensional lens-less X-ray microscopy

M. Allain and V. Chamard

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X-ray ptychography

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Coherent X-ray diffraction of copper islands under in situ loading

G. Beutier, M. Verdier, M. de Boissieu, B. Gilles, G. Parry, F. Livet, M.-I. Richard, S. Labat, O. Thomas and T. Cornelius

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Quantitative phase imaging with polychromatic sources

M. B. Luu, C. Q. Tran and A. G. Peele

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An account on multicenter bonding and its relationship with aromaticity

E. Matito, F. Feixas and M. Solà

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The Hirshfeld-I method: atoms in molecules and chemical bonding perspective

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Relativistic effects on the topology of the electron density

G. Eickerling, K. Batke and W. Scherer

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Electron-deficient and polycenter bonds in γ-B₂₈

S. Mondal, S. van Smaalen, A. Schönleber, Y. Filinchuk, D. Chernyshov, S. I. Simak, A. S. Mikhaylushkin, I. A. Abrikosov, E. Yu. Zarechnaya, L. Dubrovinsky and N. Dubrovinskaia

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Core and valence electron-density distribution in a Ga^I NHC-analogue

J. Overgaard, C. Jones and J. Platts

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Kinetic anomalies of crystal growth: object, novelty and implication

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Growth of Al-based quasicrystals and other complex metallic phases

P. Gille, B. Bauer and M. Hahne

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Influence of SO₄²⁻ and SeO₄²⁻ on the crystallization of CaCO₃: structural and morphological aspects

A. Fernández-González, L. Fernández-Díaz and M. Prieto

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Biomimetic calcite crystal nucleation and growth from ACC and PILP amorphous precursors

E. Griesshaber, H. Gong, K. Kelm, D. Volkmer and W. W. Schmahl

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Crystallization in gels and microgravity: a comparative study

L. A. González-Ramírez, A. E. S. Van Driessche, E. Melero-García, J. A. Gavira and J. M. García-Ruiz

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Structure basis of ligand–receptor interaction in the IL-1 family of cytokines

X. Wang and D. Wang

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Bacterial cell wall degradation by a staphylococcal autolysin

T. Stehle and S. Zoll

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Gram-positive bacterial pili: structures, assembly and function

H. J. Kang and E. N. Baker

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Structural investigations of a novel bacterial AB₅ toxin

N. J. Le, L. Tan, S. Troy, E. Byres, D. Smith, A. W. Paton, J. C. Paton, J. Rossjohn and T. Beddoe

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Toxicity and neutralization mechanism of the mqsRA toxin:antitoxin module

B. L. Brown, S. Grigoriu and R. Page

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Potential impact of an X-FEL on time-resolved studies of protein dynamics

R. Neutze, L. Johansson, A. Wöhri, G. Katona, E. Malmerberg, D. Arnlund, J. Davidsson, M. Wulff, G. Groenhof, H. Chapman, J. Spence and P. Fromme

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Three-dimensional imaging with coherent X-rays at nano-scale resolution and beyond

C. Song, J. Park, S. Kim, D. Nam, Y. Kohmura and T. Ishikawa

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Structure and dynamics from random snapshots of heterogeneous ensembles

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Structure determination of biomolecules by XFEL radiation: exploitation of angular correlations of scattered intensities

D. K. Saldin, H.-C. Poon and M. Schmidt

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Imaging biological molecules using X-FELs

T. R. M. Barends, R. B. Doake, P. M. L. Fromme, J. H. Spence, L. Strüder, J. Ullrich, H. N. Chapman and I. Schlichting

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Flexible pyrene-derived frameworks for sensing and separation

D. Bradshaw, K. C. Stylianou, R. Heck, J. Bacsa, S. Chong, J. Rabone, Y. Z. Khimyak and M. J. Rosseinsky

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Unusual porous functions of stimuli-responsive porous coordination polymers

R. Matsuda, H. Sato, J. Seo and S. Kitagawa

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Negative thermal expansion in porous framework materials

L. J. Cameron, D. J. Price and C. J. Kepert

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Tuning of the structural flexibility and chemical properties of the MIL53-Al and MIL47-V

K. Yusenko, O. Kozachuk and R. A. Fischer

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The role of synthesis conditions on SBU condensation of Mg polymeric frameworks

A. E. Platero-Prats, V. A. de la Peña-O'Shea, D. M. Proserpio, N. Snejko, A. Monge and E. Gutiérrez-Puebla

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The structure and dynamics of hydrogen storage materials based on boron and nitrogen

M. Bowden, B. David, K. Ryan, M. Jones, G. Schenter and T. Autrey

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Synchrotron X-rays and neutrons as essential tools in Li battery research: new structures and new properties of LiFePO₄-based cathodes

C. Masquelier, S. Hamelet, C. M. Casas and J. M. Tarascon

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A new homologous series of oxygen vacancy ordered strontium manganese perovskite

L. Suescun and B. Dabrowski

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Polyene-diphenylaniline D5 dyes and their role in the efficiency of DSSC solar cells

D. Viterbo, E. Artuso, C. Barolo, G. Croce, L. Palin, W. van Beek, V. Gianotti and M. Milanesio

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The cation distribution in off-stoichiometric CuInSe₂ and CuGaSe₂

C. Stephan, S. Schorr and T. Scherb

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Pressure-induced phase transitions in Na–Au intermetallic compounds

K. Takemura and H. Fujihisa

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Making use of topological similarities in HP structures

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The origin of memory glass effect in pressure-amorphized rare earth molybdates

E. Kudrenko, S. Khasanov, V. Sinitsyn, V. Roddatis, S. Shmurak, B. Redkin and E. Ponyatovsky

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Multiferroic CuWO₄ under pressure: comparison of PXRD and SXRD studies

J. Ruiz-Fuertes, A. Friedrich, D. Errandonea, A. Segura, W. Morgenroth and R. Lacomba-Perales

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Phase transitions in carbon dioxide at high pressures and temperatures

B. Boates, A. Teweldeberhan and S. Bonev

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Is a more predictable QTAIM possible?

P. A. Martín, M. G. Revilla and E. Francisco

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Halogen bonding from charge-density analysis

E. Espinosa, T. T. T. Bui, S. Dahaoui, E. Aubert, C. Lecomte and G. R. Desiraju

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Joint densities and density matrices refinements: first attempts and first results

P. Becker, J.-M. Gillea, M. Deutsh, N. Claiser, M. Souhassou, B. Gillon, Y. Ciumacov, S. Pillet, C. Lecomte, P. Cortona, D. Luneau and A. Bortha

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Quantitative information on polarization of ED from multipolar model – possible?

J. M. Bąk and P. M. Dominiak

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Chemical bonds in aluminium

P. N. H. Nakashima, A. E. Smith, J. Etheridge and B. C. Muddle

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Polarized XAS of photosystem II and relevant Mn model complexes

V. K. Yachandra, J. Yano, J. Kern, R. Tran, B. Lassalle, C. Glöckner, M. Broser, J. Helmich and A. Zouni

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The synergism of XAS and crystallography

W. Meyer-Klaucke

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Single-crystal XAS studies on transient metalloprotein intermediates

B. Hedman and R. Sarangi

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Structural studies of amyloid-β oligomerization and metal binding in Alzheimer's disease

V. A. Streltsov

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Metal–protein interplay in protein function and stability

A. Díaz-Quintana, A. Wagner, I. Díaz-Moreno, E. Frutos-Beltrán, . R. M. A. De, J. Chaboy and S. Díaz-Moreno

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Structure validation challenges in chemical crystallography

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Validation of small- and macromolecular X-ray structures: PDB and CCDC collaborations

S. Gore, T. S. G. Olsson and M. Zhuravleva

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The most powerful crystallographic validation tool: common sense

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Unrestrained reciprocal space refinement can indicate alternative conformations

O. V. Sobolev and V. Y. Lunin

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Validation of B-factor distributions in protein crystal structures

J. Negroni, G. N. Murshudov and T. R. Schneider

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Counting atoms with quantitative scanning transmission electron microscopy

J. M. LeBeau, S. D. Findlay, A. J. D'Alfonso, L. J. Allen and S. Stemmer

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Measuring lattice distortions from HR(S)TEM images

M. Hÿtch, A. Lubk, C. Gatel and E. Snoeck

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Structures of catalytically important nano-structured materials revealed by TEM

H. Y. Jeong, K. Jung, Y. Yamauchi, J.-M. Yang, J. Y. Park and O. Terasaki

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Imaging a sub-ångstrøm electron beam after scattering in a crystal

J. Etheridge, S. Lazar, C. Dwyer and G. A. Botton

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QFocus: structure reconstruction from focal series of HRTEM images

X. Zou, W. Wan and S. Hovmöller

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Making the molecular movie: first frames and coming features

R. J. D. Miller and G. Sciaini

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Measuring femtosecond structural dynamics at a hard X-ray laser: challenges and successes

D. M. Fritz, H. Lemke, D. Zhu and M. Cammarata

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Structural dynamics of proteins conformers and conformer selection in chemical reactions

S. Techert, M. Petri, M. Scholz, W. Quevedo, M. Wulff, A. Menzel, P. Wernet and A. Foehlisch

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Single-pulse Laue TR diffraction: methods, results and use of QM/MM theory

P. Coppens, J. B. Benedict, A. Makal, E. Trzop, J. Kalinowski and J. Sokolow

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Dynamic investigation of photoinduced phase transition in Prussian blue analogs by picosecond time-resolved XAFS

S. Nozawa, T. Sato, A. Tomita, M. Hoshino, H. Tokoro, S. Ohkoshi, S. Adachi and S. Koshihara

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X-ray diffraction methods as a complementary tool for analyses of historical objects

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Synthetic or manufactured ancient pigments studied by means of synchrotron radiation-based methods

P. Martinetto, C. Dejoie, M. Anne, E. Dooryhée, L. Samain, P. Bordet, J.-L. Hodeau and P. Walter

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Quantitative characterization of Japanese ancient swords through time-of-flight neutron diffraction and energy-resolved neutron imaging

F. Grazzi, E. Barzagli, A. Scherillo, S. Hartmann, F. Civita, R. Franci, E. Lehmann and M. Zoppi

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Estimation of iron valencies of Prussian blue pigment by anomalous X-ray diffraction

C. Gervais, M.-A. Languille, S. Reguer, S. Pelletier, E. Elkaim, E. Vicenzi and L. Bertrand

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XRPD studies of the objects of cultural heritage made of copper or its alloys

A. Rafalska-Łasocha, M. Grzesiak and W. Łasocha

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Structure and elasticity of single crystals by phonon imaging at high pressure

F. Decremps, L. Belliard and B. Perrin

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High-pressure neutron diffraction at the SNS

M. Guthrie, R. Boehler, M. Somayazulu, T. Strobel, G. Karotsis, C. Tulk, S. A. M. dos, J. Molaison and N. Pradhan

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Towards the use of Laue microdiffraction intensities for structural studies at extreme conditions

C. Dejoie, M. Kunz, N. Tamura, K. Chen, S. Teat, C. Beavers, L. McCusker and C. Baerlocher

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High-pressure freezing of protein crystals

A. Burkhardt, M. Warmer, A. Wagner, R. Reimer, H. Hohenberg and A. Meents

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Synchrotron X-ray diffraction tomography technique using diamond anvil cell

H. Liu, L. Wang, Z. Yu, L. Kong, J. Zhao, D. Dong, C. Li and Z. Liu

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Probing the electronic structure of correlated electron systems with synchrotron light

S. B. Dugdale, J. Laverock, C. Utfeld, T. D. Haynes, J. A. Duffy, M. W. Butchers, J. W. Taylor and S. Giblin

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Resonant X-ray magnetic scattering for transition metal ferrites

M. Okube and S. Sasaki

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High-resolution Compton scattering as a new tool for imaging dopants and probing metal–insulator transitions

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Metal–insulator transitions: a real space picture

A. I. Baranov and M. Kohout

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Spin-wise decomposed Compton profiles

Y. Sakurai, M. Itou, T. Mizoroki, Y. Taguchi and T. Iwazumi

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Molecular-scale three-dimensional visualization of solid–liquid interfaces by FM-AFM

H. Yamada, K. Suzuki, N. Oyabu and K. Kobayashi

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Step flow and interface structure during the growth of semiconductor nanowires

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Transient phases and prenucleation clusters in biomimetic calcium phosphate mineralization

N. A. J. M. Sommerdijk

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Nanoscopic characteristics of anhydrite (100) surface growth under mild hydrothermal conditions

J. Morales, J. M. Astilleros and L. Fernández-Díaz

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Double-wavelength interferometry for direct observation of homogeneous nucleation in vapor phase

Y. Kimura, Y. Inatomi, H. Miura, T. Maki and K. Tsukamoto

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Microbial glycolipid antigen recognition by invariant natural killer T cells

D. M. Zajonc, Y. Li, E. Girardi, E. D. Yu, J. Wang, G. F. Painter, P. Illarionov, Y. Kinjo and M. Kronenberg

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Understanding cytokine receptor signalling

M. W. Parker, S. E. Broughton, G. Hansen, J. King-Scott, T. R. Hercus and A. F. Lopez

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Mechanistic insights into the complement system

P. Gros, F. Forneris, M. Hadders and J. Wu

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Structural basis of disease resistance in flax against flax rust

T. Ve, S. Williams, E. Valkov, A. Stamp, M. Bernoux, D. Hatters, J. G. Ellis, P. N. Dodds and B. Kobe

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Structure of complement C6 suggests a universal model for pore formation by cytolysins

A. E. Aleshin, I. U. Schraufstatter, L. A. Bankston, R. G. DiScipio and R. C. Liddington

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Mechanism of transcription regulation by conditional cooperativity

R. Loris, A. Garcia-Pino and N. de Jonge

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Cryo-EM of helical polymers: new insights into evolutionary divergence

E. H. Egelman, V. E. Galkin and A. Orlova

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What makes homologous small GTPases specific? A combined X-ray, SAXS and NMR study

J. Cherfils, V. Biou, K. Aizel, M. Zeghouf, V. Buosi, A. Thureau, E. Jacquet, E. Guittet, C. V. Heijenoort, P. Roblin and J. Perez

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Structural and energetic mechanisms of cooperative autoinhibition and activation of vav1

D. R. Tomchick, B. Yu, I. R. S. Martins, P. Li, G. K. Amarasinghe, J. Umetani, M. E. Fernandez-Zapico, D. D. Billadeau, M. Machius and M. K. Rosen

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The effect of ligand-stabilized oligomerization on Rio1 kinase activity

N. LaRonde-LeBlanc and I. Kiburu

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Molecular confinement inside carbon nanostructures: a playground for molecular dynamics investigations

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Atomic structure of graphitic materials visualized by using TEM and STEM

Z. Liu, K. Suenaga, C. Jin and S. Iijima

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The physics of nano-carbons explored by high-resolution transmission electron microscopy

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Carbon polyamorphs in pressure-crushed C60 analyzed by scattering tomography

J.-L. Hodeau, M. Alvarez-Murga, P. Bleuet, M. Mezouar, G. Garbarino, A. Salamat, C. Lepoittevin and N. Nunez-Regueiro

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In situ characterization of the carbon nanotube growth process by X-ray diffraction

C. Baehtz, C. R. Wirth, B. C. Bayer, S. Hofmann and J. von Borany

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High-throughput crystallization as a part of streamlined drug development

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PROTEUS – a fully automated crystallization screening equipment at AstraZeneca

I. Ymén, M. Ahlqvist, M. Arinder, S. Cosgrove, A. Erikson, M. Gustafson, A. Lindgren, A. Robertson and N. P. Taylor

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Does computational work help in solid form screening?

D. E. Braun, D. A. Tocher and S. L. Price

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The polymorph time bomb: a new knowledge-based tool for risk mitigation

P. A. Wood, P. T. A. Galek, E. Pidcock and J. A. Chisholm

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Crystal screening by second-order nonlinear optical imaging of chiral crystals (SONICC)

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Prospects and challenges in the synthesis of zeotype materials

S. Mintova, E.-P. Ng, G. Majano and L. Lakiss

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Crystallography, physical properties and applications of sulfosalts

H. Dittrich, D. Topa, A. Stadler, J. Stöllinger, A. Pachler and G. Aigner

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Genetic aspects of borophosphate crystal chemistry

O. Yakubovich, W. Massa, I. Steele and O. Dimitrova

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Debye function analysis and two-dimensional imaging of nanoscale bioapatite in bone tissue

A. Guagliardi, A. Cedola, C. Giannini, A. Cervellino and M. Mastrogiacomo

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Radiation-induced disordering in crystalline actinide hosts

S. Yudintsev, J. Zhang, T. Livshits and R. Ewing

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Structure and vibrations in disordered systems

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Structure and dynamics of hydrogen-bonded systems from inelastic scattering

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Using phonon measurements to study electrons in superconductors

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Time-resolved X-ray diffraction study of LiNbO₃ under pulsed external electric field

R. Grifone, O. Schmidt, S. Gorfman and U. Pietsch

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Phonons observed by Laue diffraction on a continuous neutron source

G. J. McIntyre, H. Kohlmann and B. T. M. Willis

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Structural identification and antiproliferative activity of metallodrugs

S. Top, I. Ascone, D. Hamels, E. A. Hillard, A. Vessières and G. Jaouen

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XANES spectroscopy for determination of the three-dimensional nanoscale atomic structure

A. V. Soldatov, G. Yu. Smolentsev, V. L. Mazalova and A. N. Krasvtsova

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Graphene, electrons, plasmons, and quantum: a perfect match

F. J. G. de Abajo

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Amphipathic and amphidynamic crystalline materials: an XRD and MAS NMR study

A. Comotti, S. Bracco, M. Beretta and P. Sozzani

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Metal–semiconductor surface phase transitions: a photoelectron diffraction study

J. Avila and M. C. Asensio

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An attempt to prepare membrane proteins using the wheat cell-free protein production system

Y. Endo, T. Sawasaki and M. W. Lassale

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Structural biology of G protein-coupled receptors

V. Cherezov, B. Wu, E. Chien, W. Liu, F. Xu and R. C. Stevens

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Application of split fluorescent proteins to challenges in crystallography: present and future

P. Listwan, H. Nguyen, T. C. Terwilliger and G. S. Waldo

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Immutable glycine-based perfect alignment of protein families

W. L. Duax, R. Huether, D. Dziak and C. McEachon

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Differential scanning fluorimetry at the ESFRI-Instruct Core Centre Frankfurt

Y. Thielmann, M. Kohlstädt, I. von der Hocht, J. Köpke and H. Michel

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Ensemble refinement of protein crystal structures in PHENIX

T. Burnley, P. Afonine, P. Adams and P. Gros

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Low-resolution refinement in the program REFMAC

G. N. Murshudov

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Better ligand representation in BUSTER protein–complex structure determination

O. S. Smart, T. O. Womack, C. Flensburg, P. Keller, W. Paciorek, A. Sharff, C. Vonrhein and G. Bricogne

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Structure solution by molecular replacement using ab initio protein models

D. Rigden, J. Bibby, O. Mayans, R. Keegan and M. Winn

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Release 7.2 of ARP/wARP software suite

S. Hazledine, G. Langer, T. Wiegels, C. Carolan, P. Heuser, K. Joosten, A. Perrakis and V. Lamzin

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Halogen versus hydrogen bonding in the design of anion receptors

P. Metrangolo, S. Biella, G. Cavallo, T. Pilati, G. Resnati and G. Terraneo

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Ionic, hydrogen or halogen bonds? Relevance for predicting crystal structures

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Halogen bonding involving metallate ions and anionic ligands

L. Brammer, G. M. Espallargas, J. Ormond-Prout, I. V. Yrezabal, S. Libri and F. Zordan

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Electronic factors affecting the I–I bonds in the simplest polyiodides

G. Manca, C. Mealli and A. Ienco

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Computational and CSD analysis of I₃⁻⋯I₃⁻ halogen bonds

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Perovskite oxynitride materials: anion order, valence states and physical properties

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Molecular mechanisms of photoinduced and thermally induced effects in crystals

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Insights into reactions of functional materials using pair distribution function analysis

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Structural analysis of mechanochemical reaction products from powder diffraction

S. Pagola, S. H. Lapidus, Z. Huba, E. Carpenter and T. Al-Fattah

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In situ XRD study of the reduction of copper spinel with H₂ and CO

L. Barrio, M. Estrella, J. Hanson and J. A. Rodriguez

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Supramolecular assembly based on multinuclear silver(I) ethynide synthons

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Polycoordinate hydride inside a Cu₇ cluster authenticated by neutron diffraction

A. J. Edwards, C.-W. Liu, P.-K. Liao and C.-S. Fang

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Germylenes: high-resolution X-ray data for unambiguous ligand identification

D. Kratzert, H. Ott and D. Stalke

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Theoretical QTAIM study on S- and Se-bridged polynuclear Mn complexes

J. F. Van der Maelen Uría, S. García-Granda and J. Ruiz

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Two different types of supramolecular architectures of p-sulfonated thiacalix[4]arene with Zn(dipy)₃: structure and stability

B. Gabidullin, A. Gubaidullin and A. Mustafina

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Crystallography on-a-chip: using GPU for fast scattering computing

V. Favre-Nicolin

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Software libraries in CCP4 program suite

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Libraries and software development at Rigaku

L. M. Daniels, M. R. Pressprich, T. L. Hendrixson and R. Athay

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DiffPy – an open-source library for powder crystallography

P. Juhas, C. L. Farrow, J. Liu, W. Zhou, P. Tian, Y. Shang and S. J. L. Billinge

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MyTARDIS: managing the lifecycle of crystallography data

S. Androulakis, M. D'Silva, U. Felzmann, G. R. Meyer, R. Sim, G. Galang, S. O'Keefe, I. Thomas, N. Holdgate, C. Chow, A. Grant, A. Beitz, P. Bonnington, H. W. Schmidt and A. Buckle

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Structural and magnetic transitions of Cd₆R approximants

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A dense quasicrystalline phase of hard tetrahedra

M. Engel, A. Haji-Akbari and S. C. Glotzer

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Prediction of low-temperature phase transition in Al₁₁Ir₄ compound

M. Mihalkovič and C. L. Henley

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The structure of Al–Cu–Me (Me = Co, Rh, Ir) quasicrystals

P. Kuczera, J. Wolny and W. Steurer

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Variable range hopping conductivity in quasicrystals

Yu. Kh. Vekilov and M. A. Chernikov

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Structural basis for the sequential assembly of photosynthetic multienzyme complex

H. Matsumura, A. Kai, T. Maeda, M. Tamoi, M. Hirose, N. Kizu, A. Wadano, T. Inoue and S. Shigeoka

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Structural basis for specific aminoacyl-tRNA synthesis

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First view of insulin bound to its primary binding site on the insulin receptor

M. Lawrence, J. Menting, G. Kong, M. Margetts and C. Ward

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The structure of conformational junctions in DNA and genomic instability

A. Athanasiadis, M. de Rosa, D. de Sanctis, A. L. Rosario, M. Archer, A. Rich and M. A. Carrondo

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Crystal structures of key components in toll-like receptor signaling

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Atomic structure, electronic structure and optical response of metal nanoparticles

V. J. Keast and R. W. Burgess

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Chemical mapping at atomic-column resolution by STEM-EDX

C. H. Chen and M. W. Chu

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Three-dimensional atomic imaging of crystalline nanoparticles

S. Van Aert, S. Bals, J. Batenburg and G. Van Tendeloo

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Bonding and electronic structure of nanomaterials and interfaces with electron energy loss spectroscopy

G. A. Botton, M. C. Y. Chan, S. H. Vajargah, F. Nan, D. Rossouw, S. Woo and G. Zhu

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Photo-conductivity and electronic structures of Au-nanoparticle embedded silica nanowires

W. F. Pong, C.-W. Pao, C.-T. Wu, L.-C. Chen, C.-H. Chen, K.-H. Chen, M.-H. Tsai and J.-H. Guo

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Molecular design of multifunctional magnetic materials

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Development of molecular materials with electric and/or magnetic functions

H. Kobayashi, B. Zhou and A. Kobayashi

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Jahn–Teller effect and ferroelectric phase transition in a metal–organic complex

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Finite size effects in a quantum chain of antiferromagnetically coupled spins 3/2

B. Gillon, T. Guidi, S. Carretta, G. Timco, S. Mason, A. Stunault, A. Bianchi, P. Santini, A. Cousson and R. Winpenny

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Interplay between structure and functional properties in spin crossover frameworks

N. F. Sciortino, G. J. Halder, B. Moubaraki, K. S. Murray, J. Létard and C. J. Kepert

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News from the world of Eni carbon silicate (ECS) materials

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Revision of the crystal chemistry of the astrophyllite group

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Ammonium polyoxoarsenates(III) – from columns to three-dimensional structure

P. A. Guńka, M. Dranka and J. Zachara

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Complex topologies as a result of simple relationships between two-dimensional and three-dimensional actinide borates

E. V. Alekseev, S. Wang, T. E. Albrecht-Schmitt and W. Depmeier

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Temperature and moisture dependent studies on kanemite (NaSi₂O₄(OH)·3H₂O)

V. Kahlenberg, D. Schmidmair, D. M. Többens, J. deWit and U. J. Griesser

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Data reduction of area-detector measurements

C. Hoffmann, D. Mikkelson, R. Mikkelson, J. Zikovsky, V. Lynch, A. Schultz, X. Wang and P. Perterson

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Applications of area detectors to texture measurements

D. Chateigner and L. Lutterotti

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Modern trends in area detectors for single-crystal neutron diffraction

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Accurate data analysis for the Koala and VIVALDI neutron Laue diffractometers

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Diffraction data quality analysis of EVAL15 integration

L. M. J. Kroon-Batenburg, P. Parois, A. M. M. Schreurs and M. Lutz

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Modelling thermal scattering and solving structures using Z-contrast imaging

L. J. Allen, A. J. D'Alfonso, B. D. Forbes, N. R. Lugg, A. V. Martin, S. D. Findlay, J. M. LeBeau and S. Stemmer

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SrTiO₃ surface structures from diffraction and DFT: homologous series and glasses

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JANA2006 as a unique tool to refine nuclear and/or magnetic structures using ToF data

O. Gourdon, A. Huq, J. Hodges and L. Heroux

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Fitting a square peg into a round hole: simulating a modulated protein crystal

J. J. Lovelace, V. Petricek, M. Dusek, S. S. van, G. N. Murshudov and G. E. O. Borgstahl

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Higher-dimensional crystallography of n-fold quasiperiodic tilings (n = 7–15)

S. Deloudi and W. Steurer

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Radiation damage and Mn metalloproteins

J. Yano, J. Kern, V. K. Yachandra and J. Whittaker

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Radiation damage to protein crystals is reduced with a micron-sized X-ray beam

R. F. Fischetti, R. Sanishvili, D. Yoder, S. Pothineni, G. Rosenbaum, S. Xu, O. Makarov, S. Stepanov, V. Nagarajan, S. Vogt and J. L. Smith

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The role of hydrogen in radiation damage

A. Meents, A. Wagner, M. Gutmann, D. Heintz and A. Burkhardt

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Temperature and time dependent studies of radiation damage

R. E. Thorne, M. Warkentin, J. Kmetko, R. Badeau and J. B. Hopkins

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Combining X-ray diffraction and in situ spectroscopy to study haem proteins

H.-P. Hersleth, X. Zhao, R. S. Magliozzo and K. K. Andersson

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Structural basis of double-stranded RNA recognition by RIG-I

D. Luo and A. M. Pyle

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Crystallographic insights into the structure of spliceosomal snRNPs

C. Oubridge, J. Li, D. A. P. Krummel, A. K. W. Leung, J. Li and K. Nagai

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Structural studies of a CRISPR RNA processing endonuclease

H. Li, R. Wang, G. Preamplume and H. Zheng

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Procrustean bed of RNA silencing suppression

J. Tamjar, E. Katorcha, A. N. Popov and L. Malinina

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Biochemical studies of the snRNPs core domain formation in Saccharomyces cerevisiae

W. Galej and K. Nagai

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Graphical tools for structure determination and refinement in PHENIX

N. Echols, P. V. Afonine, G. Bunkóczi, V. B. Chen, I. W. Davis, J. J. Headd, L.-W. Hung, G. J. Kapral, R. W. Grosse-Kunstleve, A. J. McCoy, N. W. Moriarty, R. Oeffner, R. J. Read, D. C. Richardson, J. S. Richardson, T. C. Terwilliger, P. H. Zwart and P. D. Adams

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More speed, more data, more automation, less work!

A. W. Ashton and G. Winter

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New phasing methods for high-throughput crystallography

C. Giacovazzo, M. C. Burla, R. Caliandro, B. Carrozzini, G. L. Cascarano, G. Comunale, A. Mazzone, G. Polidori and D. Siliqi

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On the systematic scaling and merging of multiple datasets in macromolecular crystallography

J. Foadi, Y. Alguel, W. Armour, D. Axford, A. Cameron, R. Owen, D. Waterman and G. Evans

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LAFIRE: automated refinement software for biomacromolecular crystallography

K. Yamashita, Y. Zhou, M. Yao and I. Tanaka

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Hydrogen bonds: the toolkit

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Strong hydrogen bonds in crystals under high pressure

P. Macchi and N. Casati

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Determining hydrogen positions in hydrogen-bonded structures: a CSD survey

M. Lusi and L. J. Barbour

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Pharmaceutical cocrystals model drug–receptor interactions

M. Tutughamiarso and E. Egert

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Hydrogen bonding in amino acid racemates and a game of side-chain domino

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Combined X-ray diffraction and absorption measurements of active catalysts

J. Hanson, J. Rodriguez, L. Barrio and A. Frenkel

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Modulation enhanced diffraction: a new tool for solving crystal structures and study solid-state kinetics

W. van Beek, D. Chernyshov, H. Emerich, A. Urakawa, L. Palin, D. Viterbo, R. Caliandro and M. Milanesio

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Non-destructive determination of minerals and their locations within chalk

H. O. Sørensen, S. Schmidt, S. Hakim, S. Pedersen, B. C. Christiansen, C. P. Hem, C. Frandsen, R. Feidenhans'l and S. L. S. Stipp

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Combining µ-XRD² and DTA: deeper insights in temperature-dependent processes

N. Huber, C. Berthold and K. G. Nickel

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Powder X-ray diffraction combined with solid state and ¹²⁹Xe NMR to study supramolecular crystalline materials

P. Sozzani, A. Comotti, S. Bracco and G. Distefano

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Structure of silicate liquids in the deep Earth

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Structure of water under high temperature and pressure

Y. Katayama, T. Ikeda, T. Hattori, H. Saitoh, K. Aoki, H. Fukui, Y. Tange and K. Funakoshi

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Stability of hydrocarbons at deep Earth pressures and temperatures

L. Spanu, D. Donadio, D. Hohl, E. Schwegler and G. Gallia

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High-pressure amorphization processes in water–methane clathrates

C. A. Tulk, D. D. Klug, A. M. dos Santos and J. J. Molaison

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In situ chemical partitioning of trace elements between silicate and iron rich liquids at extreme conditions

S. Petitgirard, M. Borchert, D. Andrault, K. Appel, H. P. Liermann and M. Mezouar

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Structure and electronic properties of free, supported and protected clusters

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Pushing all-electron DFT past old limits for structure of surfaces and molecules

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Optimization of materials with time-dependent density functional theory

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Density functional calculations of electron energy loss data and inelastic mean free paths in elemental and binary materials

J. D. Bourke and C. T. Chantler

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Topological analysis of charge densities obtained from experiment and plane-wave calculations

A. A. Korlyukov and M. Yu. Antipin

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Advances in instrumentation, automation and validation of fast XAFS experiments

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Standardizing data formats for X-ray absorption spectra and libraries

M. Newville, B. Ravel, V. A. Sole, G. Wellenreuther, J. R. Hester and D. S. Dale

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Revisit the basics to optimize detection systems and time-resolved XAFS

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Development and adoption of scientific data exchange frameworks: a CIF perspective

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Element-selective X-ray imaging of growing chemical patterns

M. Mizusawa and K. Sakurai

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Structural biology of eukaryotic gene transcription

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Crystal structures of bacterial and yeast ribosomes

M. Yusupov, A. Ben-Shem, L. Jenner, N. Demeshkina and G. Yusupova

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The GAL regulon in S. cerevisiae: the Gal3p/Gal80p interaction

T. Lavy, R. K. Prakash, H. He and L. Joshua-Tor

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Structure and function of human BMAL1–CLOCK–DNA complex

Z. Wang and X.-D. Su

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Crystal structure analysis of release factor 3

K. Kihira, Y. Shimizu, Y. Shomura, M. Kitamura, A. Nakagawa, T. Tsukihara, T. Ueda, K. Ochi and Y. Higuchi

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Electron crystallography: harder, better, faster, stronger

A. Stewart, E. Mugnaioli, T. E. Gorelik, I. Andrusenko and U. Kolb

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Modulated structures and TEMs: from relaxor ferroelectrics to nano-chessboards

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Bonding charge density in SrTiO₃ under an electric field measured by electron diffraction

A. W. S. Johnson, P. N. H. Nakashima and T. J. Frankcombe

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Automated quantitative three-dimensional electron diffraction rotation tomography

P. Oleynikov, S. Hovmöller and X. Zou

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Electrostatic potential analysis of the rhombohedral phase of ferroelectric BaTiO₃ using CBED

K. Tsuda, R. Sano and M. Tanaka

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Photomechanical motion of molecular crystals

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Structural studies on photoactivated transition metal complexes

P. R. Raithby, S. K. Brayshaw, S. Fuertes, L. E. Hatcher, S. Schiffers, A. J. Stevenson, M. R. Warren, C. H. Woodall, D. R. Allan and S. J. Teat

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Real-time dynamics of solid molecular switches and 'machines' investigated with ultrafast pulsed X-ray radiation

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Time-resolved photo-crystallography of ruthenium sulfur dioxide complexes

J. M. Cole and A. E. Phillips

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Photoexcited state crystallography of luminescent hexanuclear d¹⁰ metal complexes

Y. Ozawa, T. Ishida and K. Toriumi

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A-site ordered perovskite-structure oxides with functional properties

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Electron crystallography for Li-based battery materials

J. Hadermann, A. M. Abakumov, N. R. Khasanova, E. V. Antipov and G. Van Tendeloo

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Oxygen tilts against polar shifts in the multiferroic BiFeO₃

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Photorefractivity via linkage isomerism: from detecting small responses to engineering large ones

A. E. Phillips and J. M. Cole

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Control of thermal expansion behavior by Zn deficiency in Mn₃Zn_1−xN

Q. Huang, C. Wang, L. Chu, Q. Yao, M. M. Wu, Y. Sun, J. W. Lynn and D. A. Neumann

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Neutron structure of type-III antifreeze protein leads to ice interface model

A. Podjarny, M. P. Blakeley, I. Petit-Haertlein, M. Haertlein, A. Cousido-Siah, T. Petrova and E. I. Howard

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Neutron scattering reveals human pyruvate dehydrogenase complex organisation

O. Byron, G. Lindsay, S. Vijayakrishnan, S. Kelly, D. Bhella, D. McGow, M. Nutley, A. Cooper, P. Kropholler, P. Callow, T. Forsyth, R. Gilbert and D. Gilbert

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Neutron high-resolution crystallographic study of perdeuterated Pyrococcus furiosus rubredoxin

M. G. Cuypers, S. A. Mason, M. P. Blakeley and V. T. Forsyth

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Active site protonation states of perdeuterated Toho-1 beta lactamase

L. Coates, S. J. Tomanicek, K. K. Wang, K. L. Weiss, M. P. Blakeley, Y. Chen and J. Cooper

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Deuteration of oleic acid, lipids and other molecules for neutron studies

T. Darwish, E. Luks, G. Moraes, M. Gillon, T. Hunt, T. Hanley, M. James and P. Holden

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Cyber-enabled learning and practice in crystallography: educating the next generation

K. A. Kantardjieff

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Promoting crystallography: using crystal structures in chemical education

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Experimental determination of chemical structure in the undergraduate curriculum

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Writing crystal structure reports in collaboration with undergraduate students

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Applied crystal chemistry for chemists and materials scientists

E. V. Boldyreva and V. S. Minkov

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Measures of complexity

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Frustrated order

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Local rules and global order

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Aperiodic structures, order and disorder, complexity and entropy

S. I. Ben-Abraham, A. Quandt and D. Shapira

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Inhibition of SNARE-mediated membrane fusion by VARP

I. B. Schäfer, G. G. Hesketh, N. A. Bright, J. P. Luzio, D. J. Owen and P. R. Evans

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Structure of the human histamine H1 receptor with doxepin

T. Shimamura, M. Shiroishi, S. Weyand, H. Tsujimoto, G. Winter, V. Katritch, R. Abagyan, V. Cherezov, W. Liu, G. W. Han, T. Kobayashi, R. C. Stevens and S. Iwata

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Towards a structural understanding of drug and peptide transport within the proton-dependent oligopeptide transporter (POT) family

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Acta Cryst. (2011). A67, C186
doi: 10.1107/S0108767311095353