Acta Crystallographica Section A
Acta Crystallographica
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Volume 73| Part a2

ISSN: 2053-2733

December 2017 issue

Abstracts of the XXIV IUCr Congress

Hyderabad, India, 21-28 August 2017

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Crystallography, structural biology and drug design

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Soft and dynamic properties of PCPs and MOFs

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Imaging protein dynamics with an X-ray laser

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Contribution of crystallography to the preservation of art and cultural heritage

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X-ray absorption spectroscopy and chemical speciation: from archaeology to biology

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Making crystals with a purpose

D. Braga, F. Grepioni, L. Maini and S. D'Agostino

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Soft quasicrystals

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Structure and mechanism of respiratory complex I

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Structure and properties of materials by solid-state nuclear magnetic resonance

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Total scattering study of chaotic/statistical microstructure with traditional crystallographic tools

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Virulence factors and host defenses to viral infection

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Pharmaceutical solids in crystal engineering

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Magnetic degrees of freedom in emerging materials

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Taking snapshots of photosynthetic water oxidation with an X-ray laser

V. Yachandra, J. Kern, A. Zouni, J. Messinger, U. Bergmann, R. Alonso-Mori, P. Wernet, N. Sauter and J. Yano

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Stochastic polarity formation: molecular crystals, composite materials and natural tissues

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Charge density as a powerful tool to predict reactivity

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Two decades of proteasome research: from structure to application

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Molecular organisation: working with molecules on the nanoscale

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Indian geometric patterns, compared to Persian and Moroccan styles

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Small-angle X-ray scattering for biological macromolecules

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Topological approach for the design of new materials

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The science is in the data

J. R. Helliwell

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Targeting the Helicobacter pylori urea channel and urease

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Unexpected, unusual and unpredictable solid-state properties

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Progress in laser-driven high-pressure methodology and applications

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Ligand legends

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In situ views of classical versus non-classical pathways of nucleation

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Complexity of crystal structures and properties of thermoelectric materials

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Structural study of ssRNA sensing TLRs in innate immune system

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Magnetic and electric anisotropy in molecular crystals

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The nanostructure problem: challenges, progress, opportunities

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High-pressure science: the emerging role of X-ray absorption spectroscopies

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Applications of Curie symmetry principle in molecular ferroelectrics

R.-G. Xiong, D.-W. Fu and Yi Zhang

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Crystallographic rationale for the formation of twinned crystals

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Crystallographic tools towards understanding of macromolecular structure–function relationships

W. Minor, P. Porebski, I. Shabalin and H. Zheng

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The halogen bond in crystal chemistry and beyond

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Resolution advances in cryo-EM enable application to drug discovery

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In situ/operando neutron and X-ray studies of functional materials

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Metal oxides: crystallographic characterizations for high-temperature electrochemistry applications

A. Serquis, F. R. Napolitano, A. L. Soldati, A. F. Zuvich, L. C. Baque, M. D. Arce, L. V. Mogni, J. F. Basbús, H. Troiani and M. Saleta

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Solving complex structures by electron crystallography: from inorganics to proteins

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From electron crystallography to single-particle cryo-EM

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Experiments in electron microscopy: from metals to nerves

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Structural elucidation of supramolecular complexes in immunity

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Macromolecular structure determination using X-ray FELs

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Small-molecule ligand/drug representation and validation in the Protein Data Bank

G. Kurisu, S. K. Burley, J. L. Markley, H. Nakamura and S. Velankar

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Mogul: a tool to analyze protein-bound ligand structures

S. Sekharan, J. Cole, A. Sarjeant and C. Groom

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The impact of crystallisation conditions on structure-based drug design

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Polder maps: improving OMIT maps for ligand building and validation

D. C. Liebschner, N. Moriarty, P. Afonine, B. Poon, O. Sobolev and P. Adams

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Correcting the record – cofactor binding of human pyrroline-5-carboxylate reductase

K. L. Krause, E. M. Christensen, S. M. Patel, D. A. Korasick, A. C. Campbell, D. F. Becker and J. J. Tanner

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Structure-based drug designing against plasmepsins from Plasmodium falciparum

V. Mishra, I. Rathore, A. Arekar, H. Xiao, R. Yada, A. Wlodawer, A. Gustchina, K. Hidaka and P. Bhaumik

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Multicomponent metal–organic frameworks

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New materials from the packing and linking of supramolecular nanoballs

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Harnessing the knowledge of metal–organic frameworks

P. A. Wood, P. Moghadam, A. Li, S. Wiggin, A. Tao, A. Maloney, S. Ward and D. Fairen-Jimenez

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Some titanium phosphates as host materials: a crystallographic perspective

S. Garcia-Granda, J. García-Glez, C. Trobajo, Z. Amghouz, S. A. Khainakov, C. O. Ania, J. B. Parra, A. A. Babaryk, I. da Silva and G. R. Castro

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Strategies for the design of functional MOFs: addressing energy-intensive separations

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Effect of crystallographic features on tableting behaviour of pharmaceutical actives

A. Bansal and K. S. Khomane

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Correspondence between crystal structures and tabletability in nitrofurantoin co-crystals

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Aggregate elasticity and compaction performance: powder Brillouin light scattering

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Synergistic enhancement of tabletability and physicochemical properties through co-crystallization

S. Aitipamula and P. Kanaujia

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Synthonic molecular modelling of pentaerythritol and pentaerythritol tetranitrate slip systems

S. F. Ibrahim, V. Ramachandran and K. Roberts

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Impact of microstructure on compaction behaviour of aspirin–paracetamol eutectic system

S. S. Zode, H. Jain, K. S. Khomane and A. K. Bansal

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From low-dose in-line electron holography to atomic resolution tomography

F.-R. Chen, D. Van Dyck and C. Kisielowski

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Investigation of layered and porous nanomaterials by electron diffraction tomography

Y. Krysiak, H. Zhao, B. Barton, J. Senker, R. B. Neder and U. Kolb

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Determination of very beam-sensitive zeolite ITQ-57 by energy-filtered Timepix data

E. Mugnaioli, M. Gemmi, J. David, P. J. Bereciartua, J. L. Jorda, F. Rey, E. M. Diaz-Canales and M. J. Diaz-Cabañas

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Accurate determination of crystal orientation from rotation electron diffraction data

B. Wang, S. Hovmöller, X. Zou and W. Wan

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Electron crystallography of protein nano-crystals

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Solving an unknown phase in an HP/HT Sr–Cu–Ge–O sample

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

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Anomalously large magnetoresistance in an antiferromagnet

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The automated XPDF beamline at Diamond Light Source

P. A. Chater, D. Keeble, M. Wharmby, T. Spain, J. Filik and H. Wilhelm

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Local structure of Bi₄TaO₈Cl nanophotocatalyst by NPDF analysis

N. G. Sundaram, S. S. M Bhat, M. Feygenson, D. . Swain and A. Misra

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Local structure of dielectric framework materials

A. Phillips, H. Duncan, M. Dove, D. Keen and M. Tucker

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Local structure study during hydrogenation by time-resolved X-ray total scattering

A. Machida, N. Maejima, T. Watanuki, H. Kim, K. Sakaki and Y. Nakamura

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Multilevel topological analysis in application to design of coordination networks

E. V. Alexandrov, A. P. Shevchenko, V. A. Blatov and D. M. Proserpio

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Theoretical and experimental screening methods for functional materials design

M. Dunstan, C. Lau, C. Kocer, W. Hu, J. Dennis, A. Morris, S. Scott and C. Grey

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Microscopic mechanisms of the pressure-induced amorphization of SiO₂

S. Scandolo, Y. Liang and C. Miranda

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Ab initio lattice dynamics for materials design and characterisation

J. M. Skelton, P. Raithby, A. Walsh and S. Parker

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Uranium phase diagram built using machine learning interatomic potential

I. Kruglov, A. Yanilkin, O. Sergeev and A. Oganov

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A cognitive computing environment for materials research

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Symmetry classification of modular structures with groupoid families

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From anion-centered tetrahedra to modular chemistry of Bi/La oxysalts

M. Colmont, M. Huvé, P. Roussel and O. Mentré

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Hydrocerussite puzzle

O. Siidra, D. Nekrasova, A. Zaitsev, R. Turner, M. Rumsey, I. Pekov, N. Chukanov, S. Krivovichev and E. Jonsson

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Multidimensional structural variation in the cyanotrichite family of merotypes

S. J. Mills, A. Christy and G. Favreau

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Modular crystallography of novel copper selenites and selenates: experimental mineralogy

V. M. Kovrugin, M. Colmont, O. Mentré, O. I. Siidra and S. V. Krivovichev

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Layered tellurite chlorides obtained by CVT: simple way for complex structures

D. O. Nekrasova, O. Siidra, R. Kayukov, D. Charkin and E. Nazarchuk

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Structural variations of uranium compounds with nitrate anions

A. I. Zadoya, O. I. Siidra and E. V. Nazarchuk

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Bilayered crystal of magnetic monopoles and multiferroicity in spin ice

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Some topics in structural change on magnetic order

T. Kamiyama, S. Lee, P. Miao, S. Torii, Y. Endoh, M. Yonemura, Y. Ishikawa, S. Ohnuma, T. Masumoto and K. Sugawara

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Premartensitic and martensitic phase transitions in magnetic shape-memory alloys

S. Singh and D. Pandey

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Understanding multiferroicity in the new (ND4)₂FeCl₅(D₂O) molecular magnet

J. Campo, J. A. Rodriguez Velamazan, O. Fabelo, A. Millan and L. Chapon

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Unconventional magnetic order in GeFe₂O₄

G. Perversi, A. M. Arevalo-Lopez, C. Ritter and J. P. Attfield

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Magnetic phase diagram of Mn(Ru–Rh)As – magnetoelastic and electronic properties

D. Szymański, J. Toboła, R. Zach, W. Chajec, R. Duraj, S. Baran, E. K. Hlil and D. Fruchart

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How do oxygenases catalyze a variety of reactions?

S. Ramaswamy, S. Syed, D. J. Ferraro and E. N. Brown

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Time-resolved XFEL crystallography and spectroscopy of cytochrome c oxidase

M. Kubo, A. Shimada, S. Baba, K. Yamashita, K. Hirata, K. Shinzawa-Itoh, M. Yamamoto, H. Ago, S. Yoshikawa and T. Tsukihara

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Validation of a 96-fragment library for crystallographic screening

A. Heine, C. Siefker, N. Abazi, S. Glöckner, N. Bertoletti, E. Hassaan, F. Magari, A. Metz, M. S. Weiss and G. Klebe

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Proton-transfer inhibition by molecular anion substitutions in Photosystem II

Y. Umena, S. Tamaru and J.-R. Shen

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Structure-guided design of aromatic biosensors for water quality monitoring

S. Ray, S. Panjikar and R. Anand

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Functional and structural exploration of the abyssomicin C synthetic pathway

A. Parnell, M. Byrne, A. Zulkepli, P. Race and C. Willis

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Design of peptidic inhibitors targeting the dimerization interface of galectins

J. Gagnon, P. Egesborg, M. C. Vladoiu, Y. St-Pierre, D. Chatenet and N. Doucet

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Structural dynamics of membrane proteins

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Interfacial lipids as modulator of membrane protein oligomerisation

K. Gupta and C. Robinson

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Challenges and opportunities in structure determination of membrane proteins

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Insights into neurotransmitter release from the structure of Munc13-1 C1C2BMUN

D. R. Tomchick, J. Xu, M. Camacho, Y. Xu, V. Esser, X. Liu, T. Trimbuch, C. Ma, C. Rosenmund and J. Rizo

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Structures of bak with lipids: implications for pore formation

P. Czabotar, A. Cowan and P. Colman

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Characterising PC/cholesterol supported lipid bilayers and interactions with human HDL

S. H. A. Waldie, K. Browning, M. Moulin, M. Haertlein, T. Forsyth, S. Maric and M. Cárdenas

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Ultra-microporous MOFs for selective CO₂ capture from industrial gas mixtures

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SC–SC transformation of two-dimensional MOFs to three dimensions by [2+2] photodimerization

H. Ri Moon, J. H. Lee, S. Park and S. Jeoung

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Modelling of MOFs for energy and environment-related applications

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Supramolecular construction of an aldehyde-functionalized cyclobutane in the solid state

S. M. Oburn, D. Swenson and L. MacGillivray

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Photochromic metal–organic frameworks for inkless and erasable printing

B. Garai and R. Banerjee

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Solvent-free methods for controllable synthesis of metastable pharmaceutical solids

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Correlating crystal structure, nanomechanical and compaction behavior of febuxostat polymorphs

J. A. Yadav, K. Khomane, S. Modi, B. Ugale, R. N. Yadav, C. M. Nagaraja, N. Kumar and A. Bansal

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Pharmaceutical solid solutions of antiretroviral drugs

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Impact of differential surface anisotropy on biopharmaceutical performance of celecoxib

P. S. Thakur, S. R. Modi, C. Calvin Sun and A. K. Bansal

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Structural origin of superior plasticity and tabletability of theophylline monohydrate

C. C. Sun and S.-y. Chang

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Can predicted solid form landscapes provide insight into structure–property correlations?

A. G. P. Maloney, M. J. Bryant and N. Feeder

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Integrated differential phase contrast (iDPC) STEM

I. Lazic, E. G. T. Bosch and S. Lazar

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Mapping atomic electric fields and charge densities by four-dimensional STEM

K. Müller-Caspary, M. Duchamp, F. F. Krause, A. Beche, F. Winkler, S. Löffler, H. Soltau, J. Zweck, P. Schattschneider, J. Verbeeck, S. van Aert, R. E. Dunin-Borkowski and A. Rosenauer

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Electron tomography – three-dimensional atomic, elemental and field mapping

G. Haberfehlner, A. Orthacker, F.-P. Schmidt, D. Knez and G. Kothleitner

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Imaging charge transfer in crystals using electron ptychography

P. Nellist, G. Martinez, T. Pennycook, L. Jones, H. Yang, M. Huth, M. Simson, H. Soltau, Y. Kondo and R. Sagawa

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Nanoscale strain tomography by scanning precession electron diffraction

D. N. Johnstone, A. T. J. van Helvoort and P. A. Midgley

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News and perspectives of the European Spallation Source

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Current status of J-PARC MLF

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The neutron powder diffractometer DREAM at the ESS

W. Schweika, M. Feygenson, A. Houben, N. Violini and F. Porcher

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D19: a neutron diffractometer for small proteins and chemical crystallography

E. Mossou and L. Canadillas Delgado

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New science capabilities at current and proposed US neutron sources

K. L. Page and K. W. Herwig

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Composition–structure–activity relationship for fuel cell catalysts by in operando XRD

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In situ characterization of energy materials by neutron diffraction

J. A. Alonso, V. Cascos, R. Martinez-Coronado, C. Sun, C. Lopez, J. B. Goodenough and M. T. Fernandez-Diaz

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Probing structural distortions with new high-precision resonant X-ray diffraction approach

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

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Electrochemical cells for neutron diffraction study of Li/Na-ion electrode materials

I. Bobrikov, N. Samoylova, S. Sumnikov, O. Ivanshina and A. Balagurov

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Structure–property correlation in SOFC and SOEC materials

D. G. Billing and S. F. Miller

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In operando data of Li-ion batteries from XRPD laboratory diffractometers

T. Degen, M. Gateshki, M. Sadki and D. Beckers

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Unravelling the photoredox pathways in CO₂ photoreduction by artificial photosynthesis

V. A. De La Peña O'Shea, L. Collado, P. Reñones, E. Alfonso, F. Fresno, M. Liras and M. Barawi

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A Laue diffractometer for ambient and non-ambient neutron structural analysis

M. Tovar, D. Wallacher, J. Breternitz, A. Franz, F. Lehmann and S. Schorr

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Interactive teaching of crystallography using Jmol

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Crystallography online by the Bilbao Crystallographic Server

G. De La Flor Martin, E. Tasci, L. Elcoro, S. Vidal, G. Madariaga, J. M. Perez-Mato and M. I. Aroyo

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Crystallography Open Database for teaching

S. Grazulis, A. Merkys and A. Vaitkus

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Making crystal structure an everyday thing – Crystallography365 and beyond

H. E. Maynard-Casely and B. McMahon

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A three-dimensional approach to teaching chemistry

A. A. Sarjeant, P. A. Wood, I. J. Bruno, C. F. Macrae, H. E. Maynard-Casely and M. Towler

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Teaching structural biology, bioinformatics and evolution to high school students

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Quasicrystals. What do we know – what can we know?

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Three-dimensional Euclidean crystallography and hyperbolic orbifolds

S. T. Hyde and M. Cramer Pedersen

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Two extensions: bronze-mean quasicrystal and crystals on saddle-shaped surfaces

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Understanding local structure in amorphous precursors using electron nanodiffraction

E. D. Boejesen, A. Liu, T. Petersen, T. Christiansen and K. Jensen

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Extreme cooperative swelling in topologically disordered fibre entanglements

A. Overy, R. Pandya, P. Maffettone, A. Simonov and A. Goodwin

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Mapping the trajectory of proton transfer via experimental electron density

L. Andrade Malaspina, K. Sugimoto, A. J. Edwards and S. Grabowsky

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Panning for precious metals: mechanics of a transition metal transporter

R. Gaudet, A. T. Bozzi, C. M. Zimanyi, L. B. Bane and A. Singharoy

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Deciphering ligand-induced conformational changes in the sodium galactose transporter

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Molecular mechanism of the Mg²⁺ channel MgtE

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Driving a wedge into the TREK channel heart

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Structural insight of zinc binding of Hv1/VSOP in resting state

A. Nakagawa, M. Iwaki, H. Kandori, H. Kondo, Y. Yonezawa, Yu Takano, H. Arima, Y. Fujiwara, K. Takeshita and Y. Okamura

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Structural insight into the glycerophosphocholine-binding protein of ABC transporter

M. Chandravanshi and S. P. Kanaujia

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Haloalkane dehalogenases as a subject for crystallographic studies

I. Kuta Smatanova, I. Iermak, R. Chaloupkova and J. Damborsky

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Characterizations of solute-binding proteins by DSF scanning and crystallography

U. Yadava, M. W. Vetting and S. C. Almo

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Crystallographic determination of Cys ligands upon metal binding in metalloproteins

L. Ruckthong, M. Zastrow, J. Stuckey and V. Pecoraro

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Understanding the structural basis of Legionella pneumophila aminopeptidase N

A. K. Marapaka and A. Addlagatta

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Structure of ATP-binding protein exhibiting a novel terminal domain

M. K. Hema, N. K. Lokanath and K. J. Pampa

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H. pylori purine nucleoside phosphorylase: catalytic features and three-dimensional structure

M. Luić, L. Papa, Z. Štefanić, I. Leščić Ašler, P. Knežević and A. Bzowska

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Combating multi-herbicide resistance in weeds with new GST inhibitors

R. F. M. Eno, M. Schwarz, P. Steel and E. Pohl

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Crystal structure of the Mycobacterium tuberculosis transcriptional regulator FasR

J. Lara, L. Diacovich, N. Larrieux, A. Buschiazzo, G. Gago and H. Gramajo

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From structure to function: Smlt1473, a pH-dependent polysaccharide lyase

S. Pandey, L. C. MacDonald, P. Mahanta, B. W. Berger and R. Acharya

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Structural analysis of UDP-glucose:tetrahydrobiopterin α-glycosyltransferase from Cyanobacterium

K. Ho Lee, K. Asaithambi and Y.-S. Park

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Histidinol phosphate phosphatase of Mtb: structural and functional analysis

B. Jha, D. Kumar, K. H. Singh, A. Ashraf and B. K. Biswal

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Structural insights into the mechanism of plasmepsins from P. falciparum

I. Rathore, V. Mishra, C. Patel, H. Xiao, R. Yada, A. Gustchina, A. Wlodawer, K. Hidaka and P. Bhaumik

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Structural and functional studies of Vibrio cholerae c-di-GMP phosphodiesterase

M. Yadav and U. Sen

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Structural and enzymatic aspects of LMWPTP from Vibrio cholerae 0395

S. Chatterjee, S. Nath and U. Sen

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Molecular insights into intracellular trafficking in NMDA receptor homeostasis

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Structural and functional aspects of arginine decarboxylase from Salmonella typhimurium

G. Deka, S. R. Bharath, M. R. N. Murthy and H. S. Savithri

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Understanding unique structure–functional properties of Aspergillus niger glutamate dehydrogenase

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Enzyme lysyl-tRNA synthetase presents a new target for drug development

M. Sharma, M. Yogavel and A. Sharma

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A structural approach to the design of FXR ligands

D. Kydd-Sinclair and K. Watson

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Molecular basis of TRF proteins and their interactions with peptides

U. Kalathiya, M. Padariya and M. Baginski

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Strategies for high-throughput ligand screening – automated co-crystallisation and soaking

P. Thaw, D. Hargreaves, J. Benz and J. Jenkins

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Use of prodigiosin for targeted drug delivery

S. Chatterjee, D. Nath, R. Dhar and S. Laha Roy

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Structure of in vivo protein crystals from viviparous Diploptera punctata

S. Banerjee, N. P. Coussens, F.-X. Gallat, N. Sathyanarayanan, K. J. Yagi, J. S. S. Gray, S. S. Tobe, B. Stay, L. M. G. Chavas and S. Ramaswamy

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Positioning effect of carboxylate in dimensionality of silver-based MOFs

A. Kaur and R. Shankar

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Anion-controlled geometrically different Cu^II-based coordination polymers

R. K. Mudsainiyan

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A new metal–organic framework constructed by manganese and acetic acid

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Controlled self-assembled coordination polymer and monomer by [Ni(mnt)₂Cu₄I₄]²⁻

K. Sugimoto, M. Maekawa and T. Kuroda-Sowa

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Rare earth-based photoluminescent materials

A. Ramanan, D. Kumar, S. Ahmad and G. Vijay Prakash

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Alkaline earth coordination polymers: photoluminescence and dielectric properties

B. Kumar, A. Ramanan, A. Banday, S. Murugavel, P. Kanaujia and G. Vijay Prakash

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Shape memory nanopores in a porous MOM

M. Shivanna, S. Kitagawa and M. J. Zaworotko

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Transformation of achiral to chiral structure, its applications in catalysis

P. C. Rao and S. Mandal

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Influence of reaction conditions on changing structures of coordination polymers

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Structural characterization of Mn–terpy–5′-IMP complex

D. Senthurpandi and M. Nethaji

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Cooperative triazole-based spin-crossover Fe^II coordination polymers

N. Pittala, S. Triki, F. Thétiot, K. Boukheddaden, G. Chastanet and M. Marchivie

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Novel LnMOFs based on tricarboxylate ligand: structures and topological representations

M. S. M. Abdelbaky, Z. Amghouz, S. García Granda, J. R. García and R. F. D'Vries

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Linker-directed structural diversity and magnetochemistry of Mn^II coordination polymers

V. Gupta and S. K. Mandal

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Temperature-dependent structure of three-dimensional lanthanide coordination polymers

S. Jiajaroen, N. Ponjan, P. Khemthong, F. Kielar and K. Chainok

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Coordination-driven self-assembly of Pd₈L₄ nanobarrels: synthesis, structure and application

B. Roy, S. Srivastava, A. Devaraj, A. K. Ghosh, P. D'Silva and P. S. Mukherjee

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A series of three-dimensional porous sodium–lanthanide–oxalate frameworks

N. Ponjan, W. Dungkeaw, F. Kielar and K. Chainok

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The art of autostereographic presentation of metal–organic frameworks

A. Katrusiak and S. Sobczak

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Azinphos-methyl detection in aqueous medium using cadmium-based three-dimensional MOF

D. K. Singha, P. Majee, S. K. Mondal and P. Mahata

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Rational route for targeted synthesis of microporous mixed-metal MOFs

G. Ayoub, K. Užarević, A. J. Howarth, L. S. Germann, R. E. Dinnebier, O. K. Farha and T. Friščíč

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Reticular chemistry studies on CuCN derivatives for new luminescent materials

E. Priola, D. Eliano, M. Chierotti, E. Bonometti, A. Giordana and F. Grifasi

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Electron density and dielectric properties of highly porous MOFs

R. Scatena, Y. T. Guntern and P. Macchi

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Halogen–halogen interactions in two-dimensional coordination polymers impact the sorption behavior

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Phase transitions in compounds of the Ln–M^II–oda MOF series

G. A. Peinado, L. Suescun, J. Torres and C. Kremer

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Self-assembled molecular squares as supramolecular tectons

S. Krishnaswamy, S. Prusty, D. Chartrand, G. Hanan and D. K. Chand

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Metal–organic frameworks based on conjugated organic ligands for optoelectronic applications

A. García-Sánchez, M. Liras, F. Fresno, M. Barawi, E. Gutierrez-Puebla, A. Monge, F. Gándara and V. A. De la Peña O'Shea

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Rhodium(I) carbonyl complexes as model nanowires

P. P. Mokolokolo, M. Schutte-Smith and A. Roodt

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Supramolecular synthons involving fluorine atoms in crystal structures of fluorobenzamides

P. K. Mondal and D. Chopra

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Generation of hollow crystals of lamellar structure-forming drug

R. Chavan, N. Bhargavi and N. Shastri

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'Philic'–'phobic' plate-shaped crystals of aspirin form I

S. Sheokand, T. Jain, S. R. Modi, B. Ugale, R. N. Yadav, C. M. Nagaraja, N. Kumar and A. K. Bansal

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Crystal engineering of multicomponent crystal forms of antituberculosis drugs

J. Ellena, L. F. Diniz, C. C. de Melo and P. S. Carvalho Jr

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Salts of amoxapine with improved solubility for enhanced pharmaceutical applicability

M. Joshi and A. Roy Choudhury

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Curcumin–artemisinin coamorphous solid and its preclinical and xenograft model

M. K. C. Mannava, K. Suresh, M. K. Bommaka and A. Nangia

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Co-crystals of hydrochlorothiazide: optimizing solubility and membrane permeability

S. P. Gopi and G. R. Desiraju

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Impact of crystal habits on interparticulate bonding strength of celecoxib

D. P. Kale, S. R. Modi, K. S. Khomane and A. K. Bansal

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Solid formulation of liquid drug propofol via co-crystallization

B. Saikia, M. P. Dahal, R. Khatioda and B. Sarma

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Improving tabletability of active pharmaceutical ingredients through co-crystallization

B. Bhattacharya and C. Malla Reddy

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Solubility enhancements through drug–coformer interactions for antidiabetic drugs

A. Samie and G. R. Desiraju

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Growth and characterization of semi-organic NLO single crystal

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Diphosphinoamine (PNP) ligand effects in homogeneous catalysis and radiopharmaceuticals

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

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Synthesis and crystal structure of a new layered CoBi₂O₂F₄ oxofluoride

E. Mitoudi Vagourdi, S. I. Ali, S. Müllner, P. Lemmens, R. Kremer and M. Johnsson

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Crystal structure analysis of organic compound C₁₈H₁₃ClO₄S

H. Htoo and P. Kaung

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Structural analysis and spin-state transition in cobalt oxide Sr_0.75Y_0.25CoO_3−δ

S. Shimono, H. Ishibashi, S. Kawaguchi, K. Tomiyasu and Y. Kubota

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Layered packing and two-dimensional magnetism in honeycomb-type mixed oxides

S. Podchezertsev, A. Korshunov, A. Malyshev and A. Kurbakov

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Phase transition of potassium superoxide KO₂

S. Lee, S. Torii, Y. Ishikawa, M. Yonemura and T. Kamiyama

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Epitaxial La_0.67Ba_0.33Ti_0.02Mn_0.98O₃ oxide thin films

O. Marouan and A. Catalin Galca

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Site-specific magnetically frustrated Sr₅Mn₅O₁₃ and Sr₄LaMn₅O₁₃ perovskites

L. Suescun, B. Dabrowski, S. Kolesnik and K. Chapagain

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Structural, magnetic and dielectric properties of La₂Ni_1−xMn_1+xO₆ (−0.50 < x < 0.50)

M. . Nasir, S. Ayaz, S. Kumar and S. Sen

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Structural comparison of inhibitors bound to parasitic PRS enzymes

Y. Manickam, V. Jain, H. Kikuchi and A. Sharma

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Understanding the mechanism of ester bond formation in bacterial adhesins

Y. Yosaatmadja, T. Baker, P. Young and C. Squire

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Three-in-one bullets: small-molecule inhibitors of the β-common receptor

K. S. Cheung Tung Shing, T. Nero, T. Hercus, S. Broughton, U. Dhagat, A. Lopez and M. Parker

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Structural basis of mycobacterial inhibition by natural products targeting ClpC1

D. Vasudevan, M. K. Jagdev and C. Mohapatra

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Co-complex caspase structures show unique interactions to highly specific probes

D. W. Wolan, C. Vickers, K. A. Solania and G. González-Páez

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The thioredoxin system from Thermosipho africanus: structure and function

N. Sahtout, J. R. A. Kuttiyatveetil and D. A. R. Sanders

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KDM6 enzymes as drug targets in inflammation

S. E. Jones, L. Olsen and M. Gajhede

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Mechanism and X-ray damage: beware of artefacts in xylose isomerase

H. Taberman, C. S. Bury, K. A. Sutton, E. H. Snell and E. F. Garman

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PRL phosphatases and their interactions with CNNM magnesium transporters

G. Kozlov, H. Zhang, I. Gulerez and K. Gehring

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X-ray crystallography: essential tool for protein characterization and ligand optimization

N. Bertoletti, F. Braun, A. Metz, A. Heine, G. Klebe and S. Marchais-Oberwinkler

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Crystal structure and reaction mechanism of glucuronoxylan endo-β-1,4-xylanase

A. Goyal, A. K. Verma, F. Freire, C. M. G. A. Fontes and S. Najmudin

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Low-resolution structure analysis of α-L-arabinofuranosidase (CtGH43) by SAXS

K. Sharma, S. Ahmed, C. M. G. A. Fontes, S. Najmudin and A. Goyal

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Development of selective inhibitors against malarial M1 family aminopeptidase

A. Addlagatta and A. K. Marapaka

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Biotechnological application of enzyme crystals, from microfluidic to batch production

J. A. Gavira Gallardo, C. Verdugo-Escamilla, I. Rodriguez-Ruiz and M. Conejero-Muriel

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Structural characterisation of the mitochondrial complex IV assembly factor, COA6

S. Maghoolpilehrood, N. D. G. Cooray, D. A. Stroud, D. Aragão, M. T. Ryan and M. J. Maher

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Function from structure: Lpp20 from the human pathogen Helicobacter pylori

G. Zanotti, F. Vallese and N. M. Mishra

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Novel dual-binding cation-π inhibitors of acetylcholinesterase

R. S. Rathore, P. A. Meetei, D. Naresh, Murthy and V. Vindal

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Structural studies on M. smegmatis MutT2, a sanitization enzyme

A. Singh, S. M. Arif, P. B. Sang, U. Varshney and M. Vijayan

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Venom evolution provides inspiration for development of ultrafast-acting insulins

J. G. Menting, D.H.-C. Chou, C. A. MacRaild, N. A. Smith, B. M. Olivera, B. E. Forbes, B. J. Smith, R. S. Norton, H. Safavi-Hemami and M. C. Lawrence

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Bacterial second messenger switches enzyme into 'reverse gear'

B. N. Dubey, C. Lori, S. Ozaki, G. Fucile, I. Plaza-Menacho, U. Jenal and T. Schirmer

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T3SS ATPase YsaN. Function and regulation in Yersinia enterocolitica

R. Kumar and S. Datta

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Arabidopsis ClpD N-terminal domain is highly divergent from ClpC1

C. Mohapatra, M. K. Jagdev and D. Vasudevan

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Mechanistic insights into substrate specificity of mycobacterial type-III PKS

R. Raju, P. Kinatukara, R. Singh, R. S. Gokhale and S. Rajan

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Mechanism of allostery and catalysis in P. falciparum GMP Synthetase

S. Shivakumaraswamy, L. Ballut, S. Violot, L. P. Thota, B. W. Dijkstra, R. Terreux, R. Haser, H. Balaram and N. Aghajari

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Understanding IMPDH and ADSS in Cryptococcus neoformans and their inhibitor design

L. K. Kummari, E. Furlong, Z. Luo, R. Blundell, U. Kappler, M. Butler, A. Robertson, M. Cooper, J. Fraser and B. Kobe

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Crystallographic analysis of β-ketoadipyl-CoA thiolase from Psedomonas putida

S. Bhaskar, S. Panjikar and R. Anand

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Structural and functional characterization of ulvan lyase enzymes

T. . Ulaganathan, W. Helbert, E. Banin and M. Cygler

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Discovery of a novel xenobiotics deaminating enzyme from Mycobacterium smegmatis

V. M. Gaded and R. Anand

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A cis-to-trans switch in DTD-like fold relaxes substrate chiral specificity

S. K. Kuncha, M. Mazeed, R. Singh, B. Kattula, S. Pottabathini and R. Sankaranarayanan

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Lipid metabolism enzymes ECH and R-domains maintain mycobacterial lipid diversity

P. Kinatukara, G. S. Patil, R. S. Gokhale and R. Sankaranarayanan

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Mechanistic insights into chiral proofreading during translation of genetic code

S. B. Routh, K. I. Pawar, K. Suma, M. Kumar, S. P. Kruparani and R. Sankaranarayanan

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Structure–function analysis of Xanthomonas oryzae pv. oryzae virulence factor CbsA

R. Nathawat, T. Lavanya, S. Kumar, R. V. Sonti and R. Sankaranarayanan

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Structure and mechanism of the amidase from Geobacilus pallidus

B. W. Weber and B. T. Sewell

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Biophysical characterization of enzymes from the lipid A biosynthesis pathway

S. K. Yalamanchili, C. Hoath and A. Vrielink

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D-Chiral specificity of archaeal and cyanobacterial D-aminoacyl-tRNA deacylases

M. Mazeed, S. K. Kuncha, S. B. Routh, S. P. Kruparani and R. Sankaranarayanan

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Notum – an extracellular protein deacylase that suppresses Wnt signalling

E. Y. Jones, M. Zebisch and Y. Zhao

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Elucidating the catalytic mechanism of cysteine-dependent amidases and nitrilases

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Discovery of new inhibitors of CdC25B by structure-based docking studies

U. Nayek, D. Sunil and A. A. A. Salam

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Certain small glycols as cryptic pocket finders in proteins

H. Bansia, P. Mahanta and S. Ramakumar

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Characterization of dihydroorotase from M. jannaschii

J. Vitali, A. K. Singh and M. J. Colaneri

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Structural and functional characterization of sugar epimerases in pathogenic bacteria

M. Lavanyaa, S. R. Guntupalli, K. Joshi, V. Nayak and S. Ramaswamy

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Structure-based improvement of the glucose tolerance of a β-glucosidase

P. Bhaumik, R. K. Bedi, R. Gupta, N. S. Punekar and S. Noronha

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Molecular basis for mis-sense mutation-induced functional loss in Mtb PapA2

V. N. Panchal, A. Bothra, S. Chaudhary and V. Rao

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Crystal structure analysis of L-asparaginase from Thermococcus litoralis DSM 5473

T. Fujii, T. Yamauchi, S. Kato, T. Oikawa and Y. Hata

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Structural characterization of the ASPP/PP1 phosphatase complex

S. Mouilleron, Y. Zhou, T. Bertran and N. Tapon

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Structural basis of iridoid synthase-mediated cyclization of 10-oxogeranial

A. Sandholu, J. Sengupta and K. Kulkarni

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Chickpea Kunitz inhibitor: a mechanistic basis for trypsin inhibition

A. D. Bendre, S. Ramasamy and C. G. Suresh

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Structure of highly active BSH enzyme with subordinated post-translational excision

D. Chand, P. Panigrahi, S. Ramasamy and C. G. Suresh

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Engineering of the Tat pathway and chaperons

D. Ghosh and S. Ramasamy

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Allostery mapping in Enterococcus faecalis bile salt hydrolase (BSH)

Y. Yadav and S. Ramasamy

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Recent breakthroughs in the structure/function studies of acetylcholinesterase

J. L. Sussman and I. Silman

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Structural analysis and predicting effects of natural mutations on telomerase

M. Padariya, U. Kalathiya and M. Baginski

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Structure and quaternary arrangement of the multifunctional birnavirus protein VP3

D. S. Ferrero and N. Verdaguer

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Architecture of β-D-galactosidase active site as a basis for enzyme engineering

M. Z. Rutkiewicz-Krotewicz, A. Bujacz, M. Wanarska and H. Cieslinski

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Structural insights into the production of 3-HP by AbKGSADH

H. Son and K.-J. Kim

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Structural and functional studies on Mycobacterium tuberculosis ribonucleotide reductase

L. R. Yadav and S. Mande

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Design, synthesis, and biological evaluation of novel alpha glucosidase inhibitors

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Discovery of new genetic variants of methionine aminopeptidases

V. Pillalamarri and A. Addlagatta

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Enhanced temperature and gas options at BESSY II beamline KMC-2

D. M. Többens, G. Schuck, D. Wallacher, N. Grimm and S. Schorr

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In situ DXAS study of NiO/CeO₂–Sm₂O₃ nanocomposites for IT-SOFC anodes

D. G. Lamas, M. Bellora, C. Huck Iriart, L. Toscani, R. Bacani, S. Larrondo and M. Fantini

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Temperature-dependent mechanical deformation of silicon at the nanoscale

K. Mangalampalli

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Synthesis, structure and electrochemistry of REBCO as cathode for IT-SOFCs

J. Grassi, M. A. Macías, A. Serquis and L. Suescun

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Structure variations within certain rare earth disilicides

M. Nentwich, M. Zschornak, M. Sonntag, R. Gumeniuk, S. Gemming, T. Leisegang and D. C. Meyer

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Role of N 2p vacancy in p-type ZnO thin films

J.-W. Chiou, C.-L. Li, J.-F. Chien and M.-J. Chen

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Perfect colorings of hyperbolic buckyball tilings

M. J. C. Loquias and D. Frettlöh

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Study of magnetic and electrical properties of lithium–magnesium ferrites

M. K. Das and A. K. M. A. Hossain

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Helping to set standards for high-quality XAFS

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Improving your single-crystal data collection

A. Griffin, F. White, M. Meyer and J. Ferrara

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OneDep: wwPDB system for deposition, biocuration, validation of macromolecular structures

A. Gutmanas, J. L. Markley, H. Nakamura, S. K. Burley and S. Velankar

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How databases can help set standards from validation to publication

S. C. Ward, A. A. Sarjeant and M. P. Lightfoot

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Determination of reaction intermediates and catalytic mechanism by X-ray diffraction

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HU multimerization shift controls nucleoid compaction

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Molecular mechanism of CRISPR

O. Nureki, H. Hirano, S. Hirano, T. Yamano and H. Nishimasu

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Parsimonious DNA target-site recognition by Grh/CP2 transcription factors

U. Heinemann, Q. Ming, Y. Roske, A. Schuetz and K. M. Schmidt-Ott

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Structural insights into plasticity of DNA–protein interactions in tetracycline receptors

R. Anand, S. Ray, A. Maitra and H. Bhukya

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Crystal structure of tetrameric Arabidopsis MYC2–DNA complex

X.-D. Su, T. Lian and Y. Xu

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Heteropore COFs: an emerging class of crystalline hierachically porous polymers

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Stimuli-responsive functional metal–organic frameworks

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A dynamic three-dimensional covalent organic framework

W. Wang, Y.-X. Ma, Z.-J. Li, T.-Q. Ma and Y.-B. Zhang

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Structural dynamism in metal–organic frameworks leading to their better functionality

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Structural regulation of luminescent and mangetic properties of MOFS

T. Timofeeva, Q. Wei and M. Petronis

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Neutral polyhedral Pd^II cages supported by tris(imido)phosphate trianions

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Pd^II LMOF for the sensing of molecular hydrogen in gas phase

K. Chulvi-Iborra, W. Kraus, K. Rurack and F. Emmerling

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IUPAC definition of the hydrogen bond. Terminology and nomenclature

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IUPAC definition of the halogen bond

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MOFs – what is in the name?

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Polymorphs, pseudopolymorphs and the crystal engineer: friends and foes

L. R. MacGillivray

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Co-crystal: a simple term with many interpretations

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Ultrafast XRD observation of laser-shock induced lattice dynamics

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Sample extractor for serial crystallography at XFELs and synchrotron sources

I. Mathews, A. Cohen, A. Lyubimov and M. Soltis

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In situ synchrotron diffraction study of precipitations in liquid jet

A. S. A. Mohammed, A. Cervellino, A. Testino and A. Carino

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Pioneering remote-access use of Diamond beamline I19

W. Clegg, N. T. Johnson, M. R. Probert and P. G. Waddell

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MCX@Elettra: powder diffraction in ambient and non-ambient conditions

J. R. Plaisier, L. Gigli and A. Lausi

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Predicting and refining crystal structures with NMR data

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Solid-state NMR crystallography: from catalytic active complexes to enzymes

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NMR crystallography: a perspective

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New developments in surface-enhanced solid-state NMR spectroscopy and their applications

S. R. Chaudhari, J. M. Griffin, M. Lelli, K. Broch, V. Lemaur, Y. Olivier, H. Sirringhaus, C. P. Grey, A. Lessage and L. Emsley

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Determination of crystalline forms by solid-state NMR and electron diffraction

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Structure, disorder and function of supramolecular polymer additives

J. Senker, C. Zehe, M. Schmidt, J. Hill, R. Siegel, V. Daebel, K. Kreger, A. Goodwin and H.-W. Schmidt

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Probing electrode materials bulk and interfacial processes with NMR spectroscopy

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Enhanced energy density in oxide and alluaudite battery materials

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Local structure of Li_4−xMn₂O₅ high-capacity cathode probed by PDF

M. Diaz-Lopez, P. Bordet, C. V. Colin, M. Freire and V. Pralong

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Current status of iMATERIA and recent result of LIB research

T. Ishigaki, A. Hoshikawa, Y. Yoshida, T. Matsukawa and Y. Onuki

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Assessment of potential Al ion conductors from large crystallographic databases

F. Meutzner, T. Nestler, M. Zschornak, A. Kabanov, T. Leisegang, V. A. Blatov and D. C. Meyer

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Crystal structures and electrochemical properties of the battery materials Na_xM₃(PO₄)₃

H. Ben Yahia, R. Essehli and I. Belharouak

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Labelled quotient graphs and topological features in crystal structures

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Vertex-transitive monocoronal tilings from isohedral tilings

E. C. Taganap and Ma. L. A. N. De Las Penas

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Short-range order analyses of the amorphous–crystalline silicates using graph theory

O. Sidorova, L. Aleshina and D. Krupyanskiy

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Towards a mechanistic understanding of mercury–microbe/mineral interactions

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Cryo micro-spectroscopy at ID21 for environmental sciences

M. Cotte, H. Castillo-Michel, A. E. Pradas del Real, M. Salomé, D. Bugnazet and W. De Nolf

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X-ray absorption spectroscopy for lead speciation of dispersed mine waste

B. N. Noller, J. Zheng, T. Huynh, J. Ng, V. Diacomanolis, R. Taga and H. Harris

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Synchrotron high-energy X-rays for materials research with complex sample environments

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Making routine native SAD a reality

V. Olieric, S. Basu, T. Weinert and M. Wang

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

A. Wagner, R. Duman, K. el Omari, V. Grama and V. Mykhaylyk

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Exploiting wavelengths longer than 3 Å for native SAD phasing

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

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Maximum-likelihood methods in DIALS

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

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Experimental phasing at low energy at EMBL beamline P13

G. Pompidor, G. Bourenkov, I. Bento, J. Hakanpää, I. Karpics and T. Schneider

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Coordination exchanges in metal–organic frameworks

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CO₂ release from metal–organic frameworks triggered by external stimuli

H. Li and M. Hill

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Reactive sites for adsorption and catalysis in MOFs

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Functionalization-induced breathing control in flexible MOFs

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In situ CO₂ adsorption by the (poly)azolate MOF Fe₂BPEB₃

C. Giacobbe, S. Galli, A. Maspero and E. Lavigna

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Design of porous MOFs for gas storage applications

S. S. Dhankhar and C. M. Nagaraja

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Solution speciation and implication on nucleation mechanism

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The crystal morphology and growth kinetic mechanisms of para-aminobenzoic acid

I. Rosbottom, C. Y. Ma, R. O'Connel, R. Docherty and K. J. Roberts

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Unstable amorphous cerium oxalate precipitation in concentrated HNO₃ media

I. Rodriguez-Ruiz, S. Charton, D. Radajewski, T. Bizien and S. Teychené

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Laser-assisted crystallization: an alternative tool to crystallize biomolecules

A. A. Abdul Salam, T. Shilpa, S. D. George, A. Bankapur, S. Chidangil, A. K. Dharmadhikari and D. K. Mathur

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Enantiotropic phase transition in a molecular solid involving Z′ = 12

I. Guzei, A. Vinokur, A. Yakovenko, L. Liu and J. Schomaker

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The chemistry of nucleation

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Nanostructured MOFs through defect engineering

M. Cliffe and C. P. Grey

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Real and reciprocal space electron tomography reveals structure and vacancies

T. Willhammar, K. Sentosun, S. Mourdikoudis, B. Goris, M. Bercx, D. Lamoen, B. Partoens, L. M. Liz-Marzan, S. Bals and G. van Tendeloo

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Crystallographic investigation of metallic and bimetallic nanoparticles

O. Prymak, K. Loza, V. Grasmik, K. Pappert, A. Rostek, J. Helmlinger, M. Gocyla, M. Heggen and M. Epple

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Nanoparticle and nanocluster structures at atomic resolution – even hydrides!

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Resolving the atomistic structure and morphology of functional nanomaterials

K. L. Page and J. Liu

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Tuning of metal oxide nanostructures under soft hydrothermal conditions

K. Byrappa and K. Namratha

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A world-wide education in crystallography

A. A. Sarjeant, A. G. Oliver, C. L. Stern, S. C. Ward and P. A. Wood

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Growing a new generation of crystallographers across Europe and beyond

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Crystallography courses in Latin America

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IUCr–UNESCO OpenLab: 25 editions in 22 countries and counting

M. Zema, G. R. Desiraju, C. Lecomte, M. Nalecz and J.J.-P. Ngome Abiaga

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Crystallography at the Master level. MCC and beyond

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Expanding crystallography as science in Africa: some initiatives

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FEBS practical crystallization courses since 2004

I. Kuta Smatanova

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Crystallography courses and industry: hand in hand across the land

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Recent advances in the magnetic pair distribution function technique

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Emergent order in the frustrated kagome magnet Dy₃Mg₂Sb₃O₁₄

J. Paddison, H. Ong, J. Hamp, P. Mukherjee, X. Bai, M. Tucker, N. Butch, C. Castelnovo, M. Mourigal and S. E. Dutton

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Spiral spin-liquid and a vortex-like state in MnSc₂S₄

S. Gao, O. Zaharko, V. Tsurkan, Y. Su, T. Fennell and C. Rüegg

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Three-dimensional magnetic difference PDF analysis of magnetic frustration in bixbyite

N. Roth, B. Chakoumakos, F. Ye and Bo Iversen

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Trirutiles as potential multiferroics: the case of Mn₂TeO₆

N. Matsubara, F. Damay, B. Vertruyen, E. Elkaim and C. Martin

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Incommensurate magnetic structure and chemical modulation in SbVO₄ catalyst

J. Hernández-Velasco, J. Canca-Ruiz, P. Vilanova, I. Puente-Orench, A. Hoser, F. Agulló-Rueda and A. R. Landa-Cánovas

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Hydrogen-bonded supramolecular ferroelectric materials supported by organoamino phosphonium cations

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Structural and magnetoelectric effect of (x)Li_0.1Cu_0.1Co_0.1Zn_0.6Fe_2.1O₄ + (1−x)Ba_0.95

R. Parvin, Md. F. A. Khan and A. K. M. A. Hossain

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Crystal structure and ferroelectric properties of (1−x)Na_0.5Bi_0.5TiO_3−xBaTiO₃ ceramics

D. K. Pradhan, H. S. Mohanty, T. Dam, H. Borkar, K. K. Mishra, A. Kumar, S. Sen and B. Sahoo

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Applications of the superspace concept in crystal chemistry

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Information-based measures of structural complexity of crystals

S. V. Krivovichev

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Algebraic search for cooperative rotational rigid-unit modes

B. Campbell, T. B. Averett, C. J. Howard, T. A. Whittle, S. Schmid and H. T. Stokes

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Antiferrodistortive isostructural phase transition in perovskites

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Bond softness-sensitive bond-valence parameters for crystal structure plausibility tests

S. Adams and H. Chen

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New insights into the bonding mechanism of boron carbide

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Broad neutralization of influenza virus and implications for universal therapies

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T cell receptors have some more tricks up their sleeves

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Clustered protocadherin molecular assembly and implications for neuronal self-avoidance

K. M. Goodman, R. Rubinstein, J. Brasch, S. Mannepalli, F. Bahna, H. Dan, T. Maniatis, B. Honig and L. Shapiro

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How ligand binds to the insulin-like growth factor receptor

Y. Xu, G. Kong, J. Menting, M. Margetts, L. Jenkin, C. Ward and M. Lawrence

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Structural insights into the signaling of the human interleukin-3 receptor

M. W. Parker, U. Dhagat, T. Nero, S. Broughton, S. K. C. Tung, T. Hercus and A. Lopez

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Structural basis of Zika virus neutralization by highly potent antibody

A. Sharma and F. Rey

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Structural studies on an atypical Rho GTPase RhoH

Z. Motiwala and K. Kulkarni

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Structure–function characterisation of Chlamydia pneumoniae MOMP

A. E. Danson, I. de Moraes, M. Walsh, S. MacIntyre and K. Watson

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Structural insight into protein-aided bacterial biofilm formation

Y. Roske, A. Diehl, U. Heinemann, H. Oschkinat and K. Turgay

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A novel protein–protein interaction detected in cytochrome c–cytochrome oxidase complex

T. Tsukihara, S. Shimada, K. Shinzawa-Itoh, A. Shimada, E. Yamashita and S. Yoshikawa

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CD151 – a membrane protein via X-ray crystallography

G. Purushothaman and V. Thiruvenkatam

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Crystal structures of dengue virus protein revealed ED3 sero-specificity

M. R. Kulkarni, M. Islam, N. Numoto, N. Ito and Y. Kuroda

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Structural basis of antibacterial peptide self-immunity by ABC transporters

K. Bountra, H. Choudhury, K. El Omari, A. Wagner and K. Beis

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Functional analysis of the zinc efflux protein CzcD

D. La Porta, C. McDevitt and M. Maher

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Membrane proteins involved in bacterial phospholipid biosynthesis as drug targets?

M. Archer Frazao, P. Nogly, I. Gushchin, A. Remeeva, A. M. Esteves, P. Ma, N. Borges, I. Moraes, H. Santos and V. Gordeliy

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Structural studies of the AcrB transporter and inhibitor development

F. Qu and K. Beis

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Probing effect of packing motif on helical assembly

B. Tripathy, S. Mohanlal, P. Mahanta, N. Sharma and R. Acharya

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Human ribonuclease 6 crystal structure and conformational analysis

J. Gagnon, S. Sarvan, D. Gagne, J.-F. Couture and N. Doucet

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Structural characterization of a UbiA superfamily member of archaeal origin

D. Boral and S. K. Ramasamy

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Hydrogen-bonding interaction of 4-AP metal complex with proteins

L. Ponsankarar, A. Sinthiya and V. Rashmi

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Advanced in-house crystallography using the next-generation D8 VENTURE

Z. Zhang and V. Smith

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Crystal engineering of pharmaceutical solids: structure–property correlation

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Crystal engineering and the design of higher co-crystals

N. A. Mir, R. Dubey and G. R. Desiraju

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Coumarin antifungal lead compounds, predicted mechanism of action

R. Kingsford-Adaboh, D. Moscoh and J. Reynisson

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Crystallographic analysis of ionic liquids

M. K. Mishra, S. P. Kelley and R. D. Rogers

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Optical and dielectric studies of barium chloride-doped L-tyrosine crystals

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True molecular structure of ixazomib citrate

E. Skorepova, I. Cerna, R. Vlasakova and V. Zvonicek

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Have you missed a form – from polymorph prediction to risk assessment

C. J. Van De Streek and M. A. Neumann

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Combinatorial chemistry in syntheis of organometallic compound to treat cancer

A. K. Saha and R. K. Paul

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Amorphous fraction quantification analysis by Rietveld method in pharmaceutical mixtures

B. A. Ramirez and L. Bucio

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Crystal engineering principles: fluoroquinolone salts

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Pharmaceutical co-crystals/alloys and their structure–property relations

K. Suresh and A. Nangia

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Zn^II complexes of (1,3-thiazol-2-yl)hydrazones as potential pharmacological agents

A. Vinjevac, J. Araškov, N. R. Filipović and T. Todorović

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Palladium(II) and palladium(IV) complexes of isomeric tetrazamacrocyclic ligands

T. G. Roy, D. Palit, K. Barua, S. Rabi, E. Debanath, A. Alam, S. Roy, R. Das and E. Tiekink

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Molecular salts of urocanic acid and L-histidine

R. Ganduri, S. Cherukuvada and T. N. Guru Row

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Salt–co-crystal continuum of epalrestat–cytosine binary solid

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QSAR methods to determine the biological activity of coumarin derivatives

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Crystal and enzyme environmental effects on ibuprofen and sila-ibuprofen

F. Kleemiss, K. Sugimoto, J. Beckmann and S. Grabowsky

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Structure analysis of hydroxy/non-hydroxy substituted dihydropyrimidine molecules

K. M. Bairagi, K. N. Venugopala, P. K. Mondal, D. Chopra, B. Odhav and S. K. Nayak

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In vitro release behavior of multicomponent drugs by tuning molecular conformation, non-covalent interactions

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Epoxycholestane derivatives: crystallographic comparison and hydrogen-bonding analysis

A. A. H. Mashrai, M. A. M. Ali, R. A Alokab and M. A. Al-Pokhiti

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Engineering multicomponent solids based on fenamates

V. Kumar, R. Thaimattam and A. Ramanan

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Coordination of nitrogen in indole alkaloids by vincadifformine type

S. Adizov and B. Tashkhodjaev

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Structure–property relationships in halogenated aromatic amides and imides

J. F. Gallagher, P. Mocilac, E. Aubert, E. Espinosa, B. Guillot and C. Jelsch

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Co-crystals/salts of an anticancer drug gefitinib with dicarboxylic acids

S. H. Thorat and R. G. Gonnade

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Crystal structure, SAR, DFT and Hirshfeld analysis of imidazo thiadiazoles

G. N. Anil Kumar, M. K. Kokila, S. Kumar and S. S. Karki

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A similar co-crystal design strategy for two different antipsychotic drugs

J. B. Nanubolu and R. Krishnan

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Structure and in vitro activity of coumarin derivative

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Crystal structure of 2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-1,9-dihydro-6H-purin-6-one

R. Sarbajna, P. Anil and S. Mulukutla

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Structure determination of tenofovir disoproxil (free base)

P. Anil, R. Sarbajna and S. Mulukutla

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Novel isomers of 1,3,4-thiadiazole derivatives

R. Kunafiev, B. Babaev, A. Ziyaev, K. Khayitbaev, S. Talipov and B. Ibragimov

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Conformational polymorphism in sofosbuvir: some structural insights

H. M. Mande, R. K. R. Jetti, P. P. Das and S. Nicolopoulos

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Understanding rationale behind carbamazepine co-crystallization with acids, amides and hydrazides

I. Sathisaran and S. V. Dalvi

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Crystal structure, DFT, docking studies of substituted pyridines

L. Rajarajeswari Govindaraj, Umesh and G. N. Anil Kumar

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Crystal and molecular docking studies of biscyclohexane diol with FAK

M. K. Kokila, K. S. Kiran and G. Ramakrishna

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Advantages of amorphous DRL-X over the marketed form

S. V. Narasayya, A. Maruthapillai, V. Sihorkar, S. Mahapatra, V. Peddy, S. Ramakrishnan and P. Kommavarapu

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Five-coordinate copper(II) complexes of saccharin with pyridine and DMF

M. A. A. Shaikh

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QSTR study of four synthesized nitrobenzene derivatives

A. J. N'gouan, F. Mansilla-Koblavi and A. J. Tenon

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Crystal structure landscape of ethenzamide: their physicochemical property study

K. K. Sarmah and R. Thakuria

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High-accuracy Ni-doped borate glass comparison using X-ray extended-range technique

G. P. Cousland, R. Pingak, C. Chantler, V. Streltsov and S. Best

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Refinable correlation coefficients to describe crystals with alternative structures

A. D. Rae, E. Tarconveanu, P. Carr and M. Sherburn

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A new theoretical approach for treatment of GIXD maps

G. Prutskov, M. Chuev, S. Yakunin, N. Novikova, A. Rogachev and O. Konovalov

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Some combinatorial properties of random noble means words

E. D. Miro, S. A. Baluyot and J. Nable

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Neutron crystallography of insulin using a radically small-volume crystal

M. R. Sanderson, D. Lisgarten, R. Palmer, J. Lisgarten, B. Chowdhry, Z. I. Al-Kurdi, A. A. Badwan and M. Blakeley

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Cylinder packing with five directions

Y. Teshima, R. Higashida and T. Matsumoto

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Synthesis, molecular docking and DNA binding studies of 4N-substituted hydrazinecarbothioamides

P. M. Krishna, N. B. Gopal Reddy, B. G. Harish, P. Yogesh Patel and M. Nethaji

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UBDB databank for protein–RNA interactions through magnesium ions

U. A. Budniak and P. M. Dominiak

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DNA structural alphabet opens ways to understand protein–DNA interactions

B. Schneider, P. Božíková, P. Cech, D. Svozil and J. Černý

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Structural and functional studies on Vc-YaeO, a Rho inhibitor

K. Pal, R. Banerjee and U. Sen

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Immune response regulation by paralogous endoribonucleases: ZC3H12C and N4BP1

A. Garg, O. Takeuchi and U. Heinemann

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Substrate recognition by non-specific zinc-dependent 3′-nucleases

J. Dohnalek, L. Østergaard, P. Lipovova, M. Trundova, K. Fejfarova, J. Duskova, L. Svecova, T. Skalova, J. Stransky and T. Koval

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Binding mode of C/EBPβ and SMAD3 to the p15INK4b promoter

M. Miller, Mi Li, S. Cherry, J. Tropea and A. Wlodawer

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Protein–protein interactions of Fanconi anemia proteins FANCI, FANCD2 and BRCA2

M. Q. Siddiqui, Y. S. Rajpurohit, H. S. Misra and A. K. Varma

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Construction of highly crystalline ultraporous covalent organic frameworks in seconds

S. Karak and R. Banerjee

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Chemically delaminated free-standing covalent organic nanosheets (CONs)

M. Abdul Khayum and R. Banerjee

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Live templates for synthesis of mesoporous TiO₂ via guest exchange

W.-T. Chuang, Y.-S. Sun, U-S. Jeng and Y.-W. Chiang

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Salen-based crystalline covalent organic framework

S.-Y. Ding, L.-H. Li, X.-L. Feng and W. Wang

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Can substitution effect control the metal–ligand polymerization?!

A. Samie, A. Salimi and J. C. Garrison

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Self-assembled monolayers in the direction of crystal engineering

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Anion-induced transition from supramolecular metallogel to metal–organic frameworks

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Crystalline porous materials for gas adsorption

T. K. Pal and R. Banerjee

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Porous functions in flexible and not-so-flexible MOFs

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Hierarchically structured materials from nanocellulose – HKUST-1 MOF composites

M. Shamna and A. Thirumurugan

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A two-fold interpenetrated three-dimensional metal–organic framework with rtl topology

K. Khotchasanthong, P. Rangsunvigit, N. Muangsin, W. Dungkeaw and K. Chainok

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Acta Cryst. (2017). A73, C467
https://doi.org/10.1107/S2053273317091069