Acta Crystallographica Section A

Foundations of Crystallography

Volume 62, Supplement (December 2006)

Abstracts of the 23rd European Crystallography Meeting

Leuven, Belgium, 6-11 August 2006

• abstracts

abstracts

 

Making use of coordinate uncertainties in structure comparison

T. R. Schneider

 

XRD on nanocrystalline materials - the capability and information content

D. Rafaja

 

Femtosecond X-ray diffraction

J. Wark

 

Incommensurate high-pressure and high-temperature structures in group VI elements

C. Hejny, S. Falconi, L. Lundegaard and M. McMahon

 

Modern hydrogen bonding theory

G. Gilli

 

Who is afraid of dynamical scattering?

G. Van Tendeloo and J. Hadermann

 

Elegant and mysterious structures of minerals

D. Yu. Pushcharovsky

 

Halogen-mediated supramolecular chemistry in the solid state

L. Brammer, G. Mínguez Espallargas and F. Zordan

 

Progress in the application of synchrotron radiation in chemistry and biology

S. Larsen

 

Charge, spin and momentum densities: different faces of this same nature

L. Dobrzynski

 

Structural biology of cysteine cathepsins

D. Turk

 

Bridging phases in high-response piezoelectric materials

B. Noheda and D. E. Cox

 

Structure-based chemotherapy of SARS - where do we stand, three years after the global outbreak?

R. Hilgenfeld

 

Crystal engineering of porphyrin network materials

I. Goldberg

 

Structural insights into the RNA degradation mechanism

M. A. Carrondo

 

Measurement and modelling of residual stresses and texture in aluminium interconnects in micro-electronic devices

P. Van Houtte, S. R. Kalidindi and A. Saerens

 

An overview of crystallization in gels

M. Prieto

 

Why space crystallisation? Answers based on experimental results

K. Tsukamoto, P. Dold, E. Ono and M. Koizumi

 

Locally controlling the orientation of polymer crystals by nanoimprint lithography

Z. Hu, J. Chen, V. Bayot and A. M. Jonas

 

Microgravity crystal growth in a magnet

P. W. G. Poodt, M. C. R. Heijna, P. C. M. Christianen, W. J. P. van Enckevort, W. J. de Grip, K. Tsukamoto, J. C. Maan and E. Vlieg

 

High-quality protein crystallization in space by JAXA-GCF project

S. Sano, H. Tanaka, K. Inaka, S. Shinozaki, A. Yamanaka, S. Takahashi, M. Yamanaka, E. Hirota, S. Sugiyama, M. Kato, C. Saito, M. Sato, M. Motohara, T. Nakamura and T. Kobayashia

 

The new high-throughput crystallization at the EMBL-Hamburg

J. Müller-Dieckmann

 

A new technique and device for 3D imaging of crystals while still in solution

T. Friedlander

 

A novel instrument for in-situ X-ray inspection of protein crystals in multi-well plates

L. Rees

 

A process for the rational crystallization of biological macromolecules

K. M. V. Hoffmann, C. Janzen, H. Delbrück, M. B. Kupper, R. Noll and R. Fischer

 

Microfluidic chips for parallelized analytical crystallization

A. May, D. Cohen, G. Sun, S. Weaver, A. Patel, Y. Yi and K. Farrell

 

An overview of informatics developments for managing target selection to X-ray data collection

R. M. Esnouf

 

Auto-Rickshaw: an automated crystal structure determination pipeline as an efficient tool for fast validation of an X-ray diffraction experiment

S. Panjikar, V. Parthasarathy, V. S. Lamzin, M. S. Weiss and P. A. Tucker

 

MrBUMP: automated search model discovery and preparation for structure solution by molecular replacement

M. D. Winn, R. M. Keegan and N. D. Stein

 

AutoDep 4.0: a web-based deposition and archival system

G. J. Swaminathan, S. Velankar, R. H. Newman, A. Kapopoulou and K. Henrick

 

Structural genomics on human kinases at SGC Oxford

J. É. Debreczeni, S. Knapp, F. von Delft and M. Sundstrom

 

mRNA transcription and its regulation by RNA

P. Cramer

 

Structural aspects of quadruplexes as potential therapeutic targets

G. Parkinson and S. Neidle

 

A comparison of palindrome and pseudopalindrome cutters

M. Bochtler, R. H. Szczepanowski, G. Tamulaitis, S. Grazulis, H. Czapinska, E. Manakova and V. Siksnys

 

Duplex with non-WC pairings: crystal structure of d(gcGAGGGAgc)

Y. Sato, K. Mitomi, S. Shimizu, E. C. M. Juan, J. Kondo and A. Takénaka

 

Cyclohexene oligonucleotides: structure of the L-CeNA sequence GTGTACAC

K. Robeyns and L. Van Meervelt

 

Structural basis of enzyme adaptation to alkaline pH

A. C. Papageorgiou

 

Ultra high resolution X-ray and neutron diffraction studies of fully deuterated aldose reductase show a catalytic proton pathway

F. Ruiz, A. Mitschler, I. Hazemann, M. Blakely, M.-T. Dauvergne, F. Meilleur, M. Van Zandt, S. Ginell, A. Joachimiak, D. Myles and A. Podjarny

 

New approaches to cryo- and room-temperature crystallography

R. E. Thorne, V. Berejnov, M. Warkentin, Y. Kalinin, N. Husseini and O. Alsaeid

 

A new lanthanide complex for protein structure determination using anomalous diffraction

G. Pompidor, O. Maury, J. Vicat and R. Kahn

 

The EU BIOXHIT standard test crystal - verfiying Se-MAD beamlines

I. Dix, S. Rühl, L. Fink and G. M. Sheldrick

 

Structural studies of the nucleosome remodeling factor CHRAC

C. W. Müller, C. R. Clapier, C. Fernández-Tornero, U. Steuerwald, T. Grüne and I. Gutsche

 

Double-stranded DNA translocation: structure and function of hexameric FtsK

J. Löwe, T. H. Massey and C. P. Sherratt

 

Structures of viral receptor-binding fibres

M. J. van Raaij

 

Structural characterisation of the Bcl-2 protein A1 bound to BH3-domain peptides

C. Smits and C. Day

 

Structural basis of yeast aminoacyl-tRNA synthetase complex formation

H. Simader, M. Hothorn, C. Köhler, G. Simos and D. Suck

 

Bacterial tubulin BtubA/B: a folding mystery

D. Schlieper and J. Löwe

 

Molecular mechanism of a signal transduction in cells

V. I. Gordeliy, R. Moukhametzianov, J. Klare, R. Efremov, J. Labahn, S. Grudinin, M. Engelhard and G. Bueldt

 

Serendipitous discovery of a human phosphate binding apolipoprotein

E. Chabriere, R. Morales, A. Berna, P. Carpentier, C. Contreras-Martel, F. Renault, M. Nicodeme, M.-L. Chesne-Seck, F. Bernier, J. Dupuy, C. Schaeffer, H. Diemer, A. Van-Dorsselaer, J. C. Fontecilla-Camps, P. Masson and D. Rochu

 

Chaperone-subunit complex recognition by the type 1 pilus assembly platform FimD

M. Nishiyama, O. Eidam, R. Horst, M. Vetsch, M. Grütter, K. Wüthrich, R. Glockshuber and G. Capitani

 

The structure of the human mitochondrial -ketoacyl-ACP synthase

C. E. Christensen, B. Kragelund, P. von Wettstein-Knowles and A. Henriksen

 

Aminoglycoside binding to HIV-1 DIS kissing-loop complex: from crystals to cells

E. Ennifar, J.-C. Paillart, R. Marquet and P. Dumas

 

Structures of VSV glycoprotein ectodomain in both pre- and post-membrane fusion conformation

S. Bressanelli, S. Roche, F. Rey and Y. Gaudin

 

High-resolution structure of the cofactor regenerator formate dehydrogenase from candida boidinii

K. Schirwitz, A. Schmidt and V. Lamzin

 

Structural basis of Dscam isoform specificity

R. Meijers, R. Puettmann Holgado, Y. Skiniotis, J.-H. Liu, T. Walz, D. Schmucker and J.-H. Wang

 

Structure of a spherical selfcompartmentalizing sulphur cycle metalloenzyme

C. Frãzao, T. Urich, C. Gomes and A. Kletzin

 

Towards structural determination of human membrane proteins

S. Iwata

 

Crystal structure of the membrane-bound complex cytochrome c nitrite reductase

M. L. Rodrigues, T. Oliveira, P. M. Matias, I. C. Martins, F. M. A. Valente, I. A. C. Pereira and M. Archer

 

Refined structural model of photosystem II from Thermosynechococcus elongatus, structural changes in reaction centre

P. Palencár, F. Vácha and M. Kutý

 

Iron transport and signal transduction in Pseudomonas aeruginosa: crystal structures of the TonB-dependent outer membrane receptors FpvA and FptA

C. Wirth, H. Celia, F. Pattus and D. Cobessi

 

Structure of the Na⁺/H⁺ antiporter NhaA

C. Hunte, E. Screpanti, M. Venturi, A. Rimon, E. Padan and H. Michel

 

Structures and mechanisms of human oxygenases

C. Schofield

 

Degradation of halogenated compounds: structures and catalytic mechanisms of dehalogenases

B. W. Dijkstra

 

Substrate distortion by a lichenase highlights the different conformational itineraries harnessed by related glycoside hydrolases

V. A. Money, N. L. Smith, R. V. Stick, H. J. Gilbert and G. J. Davies

 

Small molecules with big impact: fine static and dynamic detail in the atomic resolution structures of hydroxynitril lyase from Hevea brasiliensis give insight into mechanisms of ligand binding

A. Schmidt, C. Kratky and V. S. Lamzin

 

Reaction mechanism of CCH type -ketoacyl-ACP synthases

A. Henriksen, J. G. Olsen and P. von Wettstein-Knowles

 

Testing the compact light source: a miniature synchrotron for the home lab

R. Ruth

 

Experiments using ultrashort coherent X-ray radiation at the future European XFEL facility

Th. Tschentscher

 

X-ray fluorescence holographic study on a single-crystal thin film of a rewritable optical media

S. Hosokawa, K. Hayashi, N. Happo and T. Ozaki

 

Phasing in the home laboratory

R. Tyrrell, J. D. Ferrara, C. Yang, R. Bolotovsky and J. W. Pflugrath

 

Lithium fluoride film detectors for hard X-ray contact microscopy at high spatial resolution

D. Pelliccia, S. Almaviva, I. Franzini, A. Cedola, F. Bonfigli, R. M. Montereali and S. Lagomarsino

 

Molecular recognition of carbohydrates with artificial receptors

M. Mazik

 

Promiscuity in biosynthetic enzymes: structural basis for antibiotic diversity

G. Schneider

 

Pathogenesis-related plant protein in complex with multiple hormone molecules

H. Fernandes, W. Czyrek, O. Pasternak, L. Handschuh, G. Bujacz, M. Sikorski and M. Jaskólski

 

Antibodies: specificity and promiscuity of ligand recognition

P. Verdino, C. Aldag, D. Hilvert and I. A. Wilson

 

Formation of amyloid fibres followed by X-ray diffraction in real time. Implications for the identity of bio-active species in conformational diseases like Alzheimer's disease

L. M. J. Kroon-Batenburg, B. Bouma, M. F. B. G. Gebbink and P. Gros

 

Nanoscale magnetic properties of iron minerals in bacteria

M. Pósfai, T. Kasama, E. T. Simpson, R. K. K. Chong and R. E. Dunin-Borkowski

 

Biomineralization and self-assembled nanostructures - structure determination and material properties

H. C. Lichtenegger

 

X-ray microdiffraction for engineered bone study: scaffold resorption analysis

A. Cedola, M. Mastrogiacomo, M. Burghammer, R. Cancedda, F. Rustichelli, V. Komlev and S. Lagomarsino

 

The organization of the organic structural framework in the enamel biomineralization processes

G. Falini, S. Fermani, C. Du and J. Moradian Oldak

 

Time-resolved fibre diffraction on human arteries during tensile testing and nanostructure correlation to mechanical behavior

H. Amenitsch, F. Schmid, G. Sommer, M. Rappolt, P. Regitnig, G. Holzapfel and P. Laggner

 

Halogenhalogen interactions in hexahalogenated benzenes

G. R. Desiraju

 

The relationship between the molecular structure and the chemical properties: what about the topological analysis of the electron density distribution? An application to hydrogen bonds

E. Espinosa

 

Peptide plane flipping provides an explanation why alpha-sheet is a likely conformation for the amyloid prefibrillar intermediate

J. E. Milner-White and S. Hayward

 

Phase transitions, polymorphism and photochromism of salicylideneaniline

F. Arod, P. Pattison, K. Schenk and G. Chapuis

 

Analysis of strong and weak inter- and intramolecular interactions in the crystals of carborane derivatives

I. Glukhov, K. Lyssenko, A. Korlyukov and M. Antipin

 

The use of electron diffraction for the structural characterization of modulated and aperiodic structures

R. L. Withers

 

Modulations and worse in Sb-Zn and related systems

S. Lidin, J. Nylén, U. Häussermann and A. Tengå

 

Manganese oxide tunnel structures determined with TEM

J. Hadermann, A. M. Abakumov, L. Gillie, O. Perez, C. Martin, M. Hervieu and G. Van Tendeloo

 

Deformed Penrose tilings

T. R. Welberry, A. G. Beasley and B. Sing

 

Introduction to JANA2006

M. Dusek, V. Petricek and L. Palatinus

 

Superspace embedding of sheelite-like structures

A. Arakcheeva and G. Chapuis

 

The role of electron diffraction in zeolite structure determination

D. L. Dorset

 

Quantified electron diffraction on pigments

U. Kolb and T. Gorelik

 

Investigation of the domain structure, size and orientation in lead zirconate titanate PZT ceramics by transmission electron microscopy

L. A. Schmitt, K. A. Schoenau, R. Theissmann, M. Knapp, H. Kungl and H. Fuess

 

New one-dimensional phases in the Sr/Ca-Mn/Co-O system

K. Boulahya, M. Parras and J. M. González-Calbet

 

Computer assisted analysis of diffuse electron diffraction of precipitates in GaAs

H. Kirmse, I. Häusler, I. Hähnert, W. Neumann and K. Scheerschmidt

 

Quantitative characterization of aperiodic nanostructures: the advantage of using electrons

S. Van Aert

 

Cs-correction and electron holography: exciting TEM-methods for solving nanoquestions

M. Lehmann

 

Organic and inorganic assemblies

N. L. Smirnova

 

Phase transition of copper(II) phthalocyanine thin films characterized by a near-field microwave microprobe

K. Lee, J. Kim and S. Kim

 

Quantitative TEM analysis of structure and chemical composition of Si_1-xGe_x islands

W. Neumann, H. Kirmse, I. Häusler and R. Schneider

 

Structure determination of nanosized, semi-coherent Al-Mg-Zn precipitates by precession electron diffraction and synchrotron X-ray diffraction

V. Hansen, A. Kverneland, G. Thorkildsen, H. B. Larsen, P. Pattison, C. Gilmore, R. Vincent and J. Gjønnes

 

How to resolve ab-initio nanostructures by electron diffraction: applications of beam precession in transmission electron microscopy

S. Nicolopoulos and M. Nickolskiy

 

Unit cell refinement of nano-sized Ni₄Ti₃ precipitates by quantitative electron diffraction

W. Tirry, D. Schryvers, K. Jorissen and D. Lamoen

 

Structure determination of the hexagonal '-(Al,Si)₄Cr by the strong reflections approach

Z. B. He, X. D. Zou, S. Hovmöller, P. Oleynikov and K. H. Kuo

 

The structure of pseudo-cubic Mn₂O₃ solved by electron crystallography

H. Klein

 

Synchrotron X-ray diffraction for art history, archaeology and heritage conservation

L. Bertrand, D. Thiaudière and J. Doucet

 

The use of time of flight neutron diffraction in bronze archaeometallurgy

S. Siano

 

Towards an understanding of Damascene blades

P. Paufler, M. Reibold, W. Kochmann, A. A. Levin, N. Pätzke and D. C. Meyer

 

New ideas about old chestnuts: phase transitions in perovskites

R. J. Angel, J. Zhao and N. L. Ross

 

Ab Initio simulations of pressure-driven phase transitions of silver halides

M. Catti

 

First row transition metal phosphates: novel structure types, morphotropic and homologous series, topological correlations

O. Yakubovich, W. Massa and O. Dimitrova

 

Symmetry in the crystal growth processes from the melt

Yu. M. Smirnov, I. A. Kaplunov and A. I. Kolesnikov

 

Bilbao Crystallographic Server - new databases and computer tools

M. I. Aroyo, D. Orobengoa, C. Capillas and J. M. Perez-Mato

 

New topologies of metal based croconates: syntheses, crystal structures and thermal behaviours

E. Gavilan and N. Audebrand

 

Topological comparison between high-pressure borates and ambient-pressure silicates

H. Huppertz and J. S. Knyrim

 

Hydrogen bonds controlling the structure type

H. Effenberger

 

Knotted frameworks: how many distinct ways can a framework topology be realised?

S. Hyde

 

Topological aspects of cell twins

M. Nespolo and G. Ferraris

 

Structure analysis of actinide compounds in solution by X-ray absorption spectroscopy

C. Hennig

 

Short- and long-range structure of crystals as revealed by XAFS spectroscopy

A. Mottana

 

Structural change wide-gap semiconductor in reconstructive phase transitions: AlN, BN and B_xAl_1-xN solid solutions

V. Ilyasov, T. Zhdanova and I. Nikiforov

 

High pressure X-ray absorption study of BaTiO₃ and SrTiO₃ at the Ti K edge

A. Polian, J. P. Itié, A. M. Flank, P. Lagarde and B. Couzinet

 

O 1s X-ray absorption spectra of Sr₂RuO₄ and SrRuO₃

J. Manica and M. Abbate

 

Layer charge of smectites: linking crystal structure with physical properties

G. E. Christidis

 

Application of synchrotron radiation in cement mineralogy

P. Stemmermann and K. Garbev

 

Structural defects and polytypism in moissanite and synthetic SiC crystals

G. Tempesta, G. Agrosì, G. C. Capitani, R. A. Fregola and E. Scandale

 

Cubic growth of natural diamond

M. Moore, E. Fritsch, J. Milledge, E. Paschoud and B. Rondeau

 

Intercalation of sulphonates in the lamellar structure of Zn-Al-NO₃^- layered double hydroxides precursor phases

T. Kühn and H. Pöllmann

 

Symmetry and physical aspects of the near-edge resonant 'forbidden' reflections

V. E. Dmitrienko, E. N. Ovchinnikova, A. A. Antonenko, K. A. Kozlovskaya, A. Kirfel, S. P. Collins, D. Cabaret, R. V. Vedrinskii, J. Kokubun and K. Ishida

 

Study of charge ordering by resonant diffraction

Y. Joly, E. Nazarenko and E. Lorenzo

 

Charge order as seen by resonant X-ray scattering: crystallography in the twilight zone

L. J. Emilio

 

Elucidating the structure of liquid crystal phases using resonant X-ray scattering

H. F. Gleeson, N. W. Roberts, S. Jaradat, S. T. Wang, Z. Q. Lui, C. C. Huang, J. Bai, E. Dimasi and R. Pindak

 

Measurement of features from tomographic images of materials structures

J. Ohser

 

Absorption-contrast synchrotron-radiation-based micro computed tomography in medicine, biology, and materials science

B. Müller

 

Phase sensitive micro-tomography with asymmetric Bragg reflection

P. Modregger, D. Lübbert, P. Schäfer and R. Köhler

 

Phase contrast imaging and tomography with hard X-rays and cold neutrons

C. David, F. Pfeiffer, C. Kottler, O. Bunk, C. Grünzweig, E. Lehmann, G. Frei, M. Stampanoni and P. Cloetens

 

UGCT: the new CT facility of the Ghent University (Belgium)

M. Dierick, B. Masschaele, J. Vlassenbroeck, V. Cnudde, L. Van Hoorebeke and P. Jacobs

 

Porous coordination polymers with structural regularity and flexibility

S. Kitagawa

 

Organizing supramolecular functional dye-zeolite crystals

G. Calzaferri, A. Zabala Ruiz, H. Li, S. Huber and A. Devaux

 

Molecular mechanism of dielectrically controlled optical resolution (DCR)

N. Hirayama and K. Sakai

 

Structural and energetic comparison among the stable forms in a polymorphic system of 2,5-diamino-3,6-dicyanopyrazine dyes: the approach toward clarification of polymorph occurrence

S. Matsumoto, Y. Uchida and M. Yanagita

 

(trans)-4-Chloro-4'-nitrostilbene - a detailed structure analysis of a polar material

N.-R. Behrnd, G. Couderc, J. Hulliger, H. Bürgi, V. Paloth and M. Wübbenhorst

 

Crystal structures of hydrophobic dipeptides as hosts for organic solvent molecules

C. H. Görbitz

 

Long distances, weak interactions?

M. Czugler

 

Single crystal transformations

L. J. Barbour, L. Dobrzanska and G. O. Lloyd

 

Fluorinated phenoxysubstituted triazines as organic zeolites

K. Reichenbaecher, A. Neels, G. Couderc, N. R. Behrnd, K. Kraemer and J. Hulliger

 

Searching the Cambridge Structural Database for solvated vs unsolvated pairs

J. van de Streek and S. Motherwell

 

Constructing co-crystals with molecular sense and supramolecular sensibility

C. B. Aakeröy

 

Polymorphism and isostructurality of cyclodextrins and their inclusion complexes

M. R. Caira

 

Past and present: the meaning of morphotropism

A. Kálmán and L. Fábián

 

Inclusion compounds from a Diol Host

G. Ramon, L. R. Nassimbeni and E. Weber

 

Stuctures of iron(II) and copper(II) coordination polymers with ,-bis(tetrazol-1-yl)di(ethylene glycol)

Y. Boland, B. Tinant, A. Attout and Y. Garcia

 

Energy minimisation of crystal structures containing flexible molecules

P. G. Karamertzanis and S. L. Price

 

Ab-initio quantum-mechanical investigation of molecular crystals

B. Civalleri, L. Maschio and S. Casassa

 

Crystal structure prediction of organic pigments

N. Panina, F. Leusen, R. Van de Ven, F. Janssen, P. Verwer, H. Meekes, E. Vlieg and G. Deroover

 

The influence of disorder on polymorphism

A. G. Beasley, T. R. Welberry and D. J. Goossens

 

Analysing stacking disorder with a genetic algorithm

J. Hauser and H.-B. Bürgi

 

'Pushing the boundaries' of evolutionary algorithms in SDPD - a cultural differential evolution approach

M. Tremayne and S. Chong

 

Deciphering the structural information in a zeolite powder diffraction pattern

L. B. McCusker

 

Analysis of structure factors of zeolitic materials

J. Rius, I. Peral and C. Miravitlles

 

An in situ simultaneous Raman-Synchrotron X-ray diffraction study at non ambient conditions: experimental setup and applications

D. Viterbo, M. Milanesio, G. Croce, E. Boccaleri, F. Carniato, W. van Beek and H. Emerich

 

Ab initio structure solution of powder samples by anomalous dispersion techniques

J. R. Helliwell, M. Helliwell and R. H. Jones

 

Microstructure of crystalline materials determined by whole powder pattern X-ray line profile analysis

G. Ribárik and T. Ungár

 

Whole powder pattern methods for nanoparticles characterization

A. Guagliardi, A. Cervellino, C. Giannini, D. Zanchet and M. Ladisa

 

Response of the ferroelectric domain structure of morphotropic PZT to the application of an electric field - in-situ synchrotron X-ray diffraction

K. A. Schoenau, L. A. Schmitt, M. Knapp, N. Balke, D. C. Lupascu, R. Theissmann, H. Kungl, M. Leoni, P. Scardi and H. Fuess

 

X-ray scattering study of crystallization of magnetron sputtered TiO₂ thin films

R. Kuzel, L. Nichtová, D. Herman and J. Musil

 

Protein crystallography as a source of data on protein quaternary structures

E. Krissinel and K. Henrick

 

Automated structure determination with PHENIX

P. D. Adams

 

Indium(III) complexes within the protein crystal after HipHop refinement

J. Ondrácek

 

The Patterson deconvolution method for the ab-initio structure solution of large proteins

R. Caliandro, B. Carrozzini, G. L. Cascarano, L. De Caro, C. Giacovazzo and D. Siliqi

 

The 'Buccaneer' software for automated protein chain tracing

K. Cowtan

 

The Bayesian approach to absolute structure determination

R. W. W. Hooft, L. H. Straver and A. L. Spek

 

Automated structure determination

H. Puschmann and L. Bourhis

 

How can we cope with negative scattering density?

G. Oszlányi and A. Sütö

 

Prototype structures and structure factor algebra as an aid to the refinement of problem structures

A. D. Rae

 

Structure determination without Fourier inversion: a new concept

K. F. Fischer, A. Kirfel and H. Zimmermann

 

Prediction of unknown crystal structures with evolutionary algorithms

A. R. Oganov and C. W. Glass

 

CrystalExplorer: a tool for displaying Hirshfeld surfaces and visualising intermolecular interactions in molecular crystals

D. Jayatilaka, S. K. Wolff, D. J. Grimwood, J. J. McKinnon and M. A. Spackman

 

dSNAP: new software for analysing the results of cambridge data base searches

C. Gilmore, G. Barr, W. Dong, A. Parkin, D. Sneddon and C. Wilson

 

New software for identifying hydrogen bond motifs

J. A. Chisholm

 

Eval15: accurate data integration by profile prediction

X. Xian, A. M. M. Schreurs and L. M. J. Kroon-Batenburg

 

Possibilities of controlling an X-ray beam with a crystal subjected to ultrasonic vibrations

A. E. Blagov

 

Kirkpatrick-Baez mirrors used in high resolution X-ray microscopy, tomography and fluorescence analysis

P. Cloetens, S. Bohic, C. Borel, O. Hignette, G. Johnson, W. Ludwig, R. Mokso, C. Morawe, R. Ortega and R. Tucoulou

 

Hard X-ray nanoprobe with refractive X-ray lenses

C. G. Schroer, O. Kurapova, J. Patommel, P. Boye, J. Feldkamp, B. Lengeler, M. Burghammer, C. Riekel and L. Vincze

 

X-rays guided by linearly graded SiGe layer grown on relaxed SiGe/Si structure

S. E. Bezirganyan, H. H. Bezirganyan Jr, H. P. Bezirganyan and P. H. Bezirganyan Jr

 

Multilayer optics for high brightness X-ray sources

J. Graf, J. Wiesmann, C. Michaelsen, A. Oehr and C. Hoffmann

 

Magnetic and crystal structures probed by neutrons in 40 GPa pressure range

I. N. Goncharenko

 

Development of a new state-of-the-art beamline optimised for single crystal and powder X-ray diffraction under extreme conditions at the ESRF

M. Mezouar, W. Crichton, S. Bauchau, G. Blattmann, P. Marion, J. Chavanne, Y. Dabin, O. Hignette and C. Morawe

 

High-pressure studies of organic molecular crystals

E. Boldyreva

 

Structural features related to pressure-induced electronic/magnetic phenomena in TM compounds

G. Kh. Rozenberg, M. P. Pasternak, Y. Amiel, W. M. Xu, L. S. Dubrovinsky and M. Hanfland

 

High pressure response of nanophase materials

G. R. Hearne, V. Pischedda and J. E. Lowther

 

Structural analysis of multi-enzymatic complexes by small angle X-ray scattering

V. Receveur-Brechot, M. Hammel, M. Czjzek, E. A. Bayer and H. P. Fierobe

 

Polymer melting versus crystallization: a combined small-angle X-ray scattering and atomic force microscopy study

D. A. Ivanov, M. Dosière and M. H. J. Koch

 

New SANS instruments at the Oak Ridge high flux isotope reactor and spallation neutron source

G. D. Wignall, W. T. Heller, G. W. Lynn, Y. B. Melnichenko, D. A. Myles, V. S. Urban and J. K. Zhao

 

Investigation of dynamic processes in lipid-based nanoparticulate drug carrier systems with small and wide angle X-ray diffraction

H. Bunjes, J. Kuntsche and G. Wörle

 

Role of co-reactants during the formation of silica gels assessed by in situ SAXS

C. J. Gommes, B. Goderis, J.-P. Pirard and S. Blacher

 

Macroscopic assemblies of aligned nanotubes studied by X-ray diffraction and microdiffraction

P. Launois and V. Pichot

 

Recognition-controlled molecular crystals of fullerenes with cubane

S. Pekker, G. Oszlányi, G. Bortel, E. Kováts, I. Jalsovszky and G. Faigel

 

Mixed interfullerene bonding motifs in C₆₀ based polymers

S. Margadonna

 

Nanotube field of C₆₀ and C₇₀ molecules in carbon nanotubes

B. Verberck and K. H. Michel

 

Role of the catalyst in the synthesis of carbon nanotubes

H. Amara, C. Bichara and F. Ducastelle

 

Phosphonate-based hybrids: from structural aspects to biological applications

B. Bujoli

 

Plant tissues as hierarchical templates for inorganic nanomaterials

O. Paris, A. S. Deshpande, G. A. Zickler and L. Sapei

 

Physisorbed films in periodic mesoporous silica studied by in-situ synchrotron small-angle diffraction

G. A. Zickler, S. Jähnert, S. S. Funari, G. H. Findenegg and O. Paris

 

Charge density matching in organic-inorganic uranyl compounds

S. V. Krivovichev, I. G. Tananaev and B. F. Myasoedov

 

A combined single crystal X-ray diffraction and FTIR study of CAL-1 a novel microporous silico-aluminophosphate

C. Gieck, C. E. da Silva, G. Gatti, L. Marchese and H. O. Pastore

 

High pressure materials as electrodes for lithium batteries: a computational and experimental approach

E. M. Arroyo y de Dompablo and U. Amador

 

Morphological insights into polymer electrolyte membranes from SAXS and maximum entropy

J. A. Elliott

 

Oxygen deficiency in lithium ion materials

D. Pasero and A. R. West

 

Lithium ion conducting Li_0.3La_0.567TiO₃ perovskite: neutron diffraction study of the quenched form

M. Sommariva and M. Catti

 

Mechanism of lithium insertion-extraction in metallophosphates with olivine-like structure

N. Bramnik, K. Nikolowski and C. Baehtz

 

The structural diversity of zincocenes: half-sandwich, silpped-sandwich and dimetallocene structures

E. Carmona, I. Resa and A. Rodriguez

 

Tuning cooperative effects in azole based iron(II) spin crossover coordination polymers

Y. Garcia

 

Photocrystallography with neutrons - light-induced structural changes in Na₂[Fe(CN)₅NO]·2D₂O

D. Schaniel, Th. Woike, J. Schefer, V. Petricek, K. W. Krämerd and H. Güdeld

 

Very strong ferromagnetic interaction in a new asymmetrical binuclear -methoxo-bridged Mn(III) complex

C. Beghidja, G. Rogez, J. Kortus and R. Welter

 

New compounds of L-alanine with inorganic materials

E. Tillmanns, M. Fleck and L. Bohaty

 

Molecular recognition and selectivity in organic clathrates

L. R. Nassimbeni

 

Polymorphism and structure-property relations in molecular crystals

J. Bernstein

 

Computational investigations of the influence of polymorphism on the lattice dynamics of molecular organic crystals

G. M. Day

 

The packing of -OCH₃ substituted distyrylbenzenes: questions and answers

C. M. L. Vande Velde, H. J. Geise and F. Blockhuys

 

A complex spin crossover scenario as seen by synchrotron diffraction and small angle neutron scattering

D. Chernyshov, K. W. Törnroos, B. Vangdal, H.-B. Bürgi, M. Hostettler and S. Grigoriev

 

Structural investigation of light-induced metastable states

S. Pillet

 

Tuning the structure and magnetism of model systems under pressure

A. Harrison, G. Giriat, D. Allan, K. Kamenev and D. Middlemiss

 

High pressure as a tool to study structure and function of molecular crystals

R. J. Angel, M. Bujak, C. Slebodnick, J. Zhao and B. Hanson

 

Stability of the nanocrystalline LaMnO_3± under non-ambient conditions

S. Petrova, R. Zakharov, B. Gizhevskii, V. Pilyugin and V. Lisin

 

In-situ X-ray diffraction measurements for monitoring carbide and silicide phase formation

W. P. Leroy, D. Deduytsche, C. Detavernier, R. L. Van Meirhaeghe, D. Poelman and C. Lavoie

 

Neutron diffraction facilities for structural studies of crystals and fibres

V. T. Forsyth, S. A. Mason, M. G. Davidson and J. A. K. Howard

 

New opportunities for neutron diffraction in structural science

J. Rodríguez-Carvajal

 

Topaz: a single-crystal diffractometer for the spallation neutron source

T. F. Koetzle, R. Bau, C. Hoffmann, P. M. B. Piccoli and A. J. Schultz

 

Incommensurate magnetic structure of PrPd₂Ge₂ from powder neutron diffraction

K. Halich and R. Welter

 

Thermal expansion and atomic vibrations in CaWO₄ studied by neutron and synchrotron powder diffraction

A. Senyshyn, L. Vasylechko, H. Boysen, H. Ehrenberg, M. Hoelzel, T. Hansen and H. Fuess

 

Superspace playground: on-line toys for aperiodic crystallographer

I. Orlov and G. Chapuis

 

Teaching three-dimensionality and quantum chemistry by a concerted use of structural databases and of computational and molecular graphic tools

M. Milanesio, G. Croce and P. Ugliengo

 

The STaRBURSTT - CyberInstrumentation Consortium - CyberEnabled crystallographic education

A. D. Hunter, M. Zeller, T. R. Wagner, M. Bond, R. J. Butcher, G. Crundwell, G. M. Ferrence, K. Kantardjieff, L. Ramirez, T. Higgins and P. Szalay

 

Promoting science through art - the Chem-moo-stry Project

G. Barr and A. Parkin

 

eCrystals: a route for open access to small molecule crystal structure data

S. Coles, M. Hursthouse, J. Frey, A. Milsted, L. Carr, M. Duke, T. Koch and E. Lyon

 

Crystal-chemistry design of new single-phase multiferroics

M. Josse, O. Bidault, C. Elissalde, D. Michau, A. Simon, R. Von der Mühll and M. Maglione

 

Complex structure and magnetism in perovskite manganite multiferroics

D. N. Argyriou

 

Relaxor behaviour in the system (1-x)Ba_1-xBi_2x/3TiO₃ + xBa_1-yY_2y/3TiO₃

K. Taïbi, C. Abdellaoui, A. Guehria-Laidoudi, A. Simon and J. Ravez

 

Proper ferroelectric transition in the multiferroic YMnO₃

G. Nénert, Y. Ren, M. Pollet, B. Hauback, I. P. R. de Moreira, S. Marinel, H. T. Stokes and T. T. M. Palstra

 

Strain engineering of multiferroic thin films

C. J. M. Daumont, P. Fonteijn, B. Noheda and G. Catalan

 

Refinement of Taka-amylase crystallized in microgravity environment at 1.0 Å resolution

A. Higashiura, H. Tanaka, K. Inaka, M. Sato, S. Sugiyama, S. Takahashi, M. Yamanaka, M. Motohara, S. Sano, T. Kobayashi, M. Suzuki, T. Tanaka and A. Nakagawa

 

Trapping and mobility of soluble and insoluble impurities in ice monitored via cryo-synchrotron-tomography

M. M. Miedaner, T. Huthwelker, F. Enzmann, M. Kersten, M. Amman, A. Groso and M. Stampanoni

 

Direct observation of elementary processes of crystal growth

N. N. Piskunova

 

Crystal growth and replacement processes in the Ba-Sr-SO₄-CO₃-H₂O system

N. Sánchez- Pastor, C. M. Pina and L. Fernández-Díaz

 

Controlling diffusion in gel-tube method

H. Tanaka, M. Yamanaka, K. Inaka, M. Sato, S. Takahashi, S. Sugiyama, S. Sano, M. Motohara, T. Kobayashi and T. Tanaka

 

Crystallographic and X-ray diffraction analysis of metalloenzymes from purple sulphur bacterium

I. Tomcová, R. M. M. Branca, Cs. Bagyinka, G. Bodó and I. Kutá Smatanová

 

TIM: a model protein for the study of crystal growth in space and gels

C. G. L. Vanhee, C. VandeWeerdt, D. Maes, L. Wyns and I. Zegers

 

Design and construction of a microfluidic device for studying protein nucleation and crystallisation

R. Willaert, C. Vanhee, C. De Tandt, W. Ranson, R. Vounckx and L. Wyns

 

A distributed web-based system for the management of high-throughput crystallization trials at the Oxford Protein Production Facility

R. M. Esnouf, J. M. Diprose, C. J. Mayo, I. M. Berry, T. S. Walter, R. J. Owens, E. Y. Jones, K. Harlos and D. I. Stuart

 

New developments for automated protein crystallization in microplates

N. Gottschlich and U. Honisch

 

Increasing crystallization trials productivity through imaging automation

C. Mallett, P. Le Magueres, E. Hnath and J. Xu

 

Machine learning strategies for protein crystallization

M. Pérez-Priede and S. García-Granda

 

Image analysis for monitoring crystal growth

S. B. Pothineni and V. S. Lamzin

 

Installation of mail-in system at SPring-8 protein crystallography beamlines

K. Hasegawa, G. Ueno, N. Okazaki, H. Murakami and M. Yamamoto

 

The macromolecular crystallography beamlines for Phase 1 at Diamond

K. McAuley, L. Duke, G. Evans, R. Flaig, A. Grant, T. Sorensen, G. Preece and R. Woolliscroft

 

Complete automation of molecular replacement

A. A. Vagin, F. Long and G. N. Murshudov

 

Remote services for model building in macromolecular crystallography

P. Venkataraman, G. Langer, F. Schmitz, A. Perrakis and V. Lamzin

 

DNA & e-HTPX: high throughput and remote access protein crystallography

G. Winter

 

Towards data management for PX structure determination with CCP4

W. Yang and P. Briggs

 

Crosslinking of DNA duplexes: a novel binding mode by bisacridine derivatives

Y. Gan, C. J. Cardin and W. A. Denny

 

Crystal structures of Homo sapiens cytoplasmic A site with and without the antibiotic apramycin

J. Kondo, A. Urzhumtsev and E. Westhof

 

Conformational variability of DNA and comparison to RNA

B. Schneider and D. Svozil

 

Crystal structures of d(CGAA) and d(CGAAGC): parallel-stranded duplexes and their dimer

S. Shimizu, T. Kobuna, T. Sunami, J. Kondo and T. Takénaka

 

Incorporation of a disaccharide nucleoside into the backbone of double stranded DNA: crystallization and preliminary X-ray diffraction

K. Van Hecke, K. Uytterhoeven, S. N. Mikhailov, P. Herdewijn and L. Van Meervelt

 

Advances in charge density studies of ultra high resolution protein structures

B. Guillot, A. Lagoutte, C. Jelsch, A. Podjarny and C. Lecomte

 

Structural studies on collagen binding integrin I domains

A.-M. Brandt, J. Santeri Puranen, Y. Nymalm, T. Salminen and M. S. Johnson

 

Elucidation of the molecular interaction mechanism between PAI-1 and a PAI-1 inhibiting antibody fragment Fab-55F4C12

M. Dewilde, A. Rabijns, H. Novoa de Armas and P. J. Declerck

 

Associations between human paraoxonase and human phosphate binding protein

M. Elias, D. Rochu, F. Renault, C. Lecomte, P. Masson and E. Chabriere

 

New insights into the quaternary structure of small heat shock proteins under stress investigated by small angle X-ray scattering

S. Finet, F. Skouri-Panet, S. Quévillon-Chéruel, M. Michiel and A. Tardieu

 

High-salt peridinin-chlorophyll-protein from A. carterae: the structure of the monomeric antenna protein complex

E. Hofmann, T. Schulte, S. P. Sharples and R. G. Hiller

 

The three dimensional structure of polycystin 1, gene expression from alternate coding frames in PKD1 and autoimmunity

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

 

Two different lipoamide dehydrogenases (E₃s) from Thermus thermophilus: crystal structures and their evolutionary relationship

E. C. M. Juan, H. Kondo, M. T. Hossain, W. Adachi, T. Nakai, N. Kamiya, R. Masui, S. Kuramitsu, K. Suzuki, T. Sekiguchi and A. Takénaka

 

The arginine repressor of the hyperthermophile Thermotoga neapolitana: crystallization and preliminary X-ray diffraction analysis

J. Massant, E. Peeters, D. Charlier and D. Maes

 

Structure and function of PKD-CBM44 and CBM30 modules of the bifunctional Clostridium thermocellum cellulase, CtCel9D-Cel44A

S. Najmudin, A. Carvalho, M. Romão, C. I. P. D. Guerreiro, J. A. M. Prates, M. A. S. Correia, V. Alves, L. M. A. Ferreira, H. Gilbert, D. N. Bolam and C. M. G. A. Fontes

 

Towards atomic detail of intermediate filament structure

S. Nicolet, L. Kapinos, H. Bar, N. Mucke, J. Schumacher, H. Herrmann, U. Aebi and S. V. Strelkov

 

Possible interactions between human mitochondrial thioredoxin 2 and human peroxiredoxin 5

A. Smeets, C. Evrard, B. Knoops and J.-P. Declercq

 

Structural insight into intermediate filament assembly using small-angle X-ray scattering

A. V. Sokolova, L. Kreplak, L. P. Kurochkina, D. I. Svergun, T. Wedig, H. Herrmann, U. Aebi and S. V. Strelkov

 

Structure of the insulin receptor ectodomain homodimer

N. McKern, M. Lawrence, V. Streltsov, M. Lou, T. Adams, G. Lovrecz, J. Bentley, P. Hoyne, M. Frenkel and C. Ward

 

Structural studies on sterol carrier protein-2 from plants

L. Viitanen and T. Salminen

 

The crystal structure of the Dps-2 from Deinococcus radiodurans

M. G. Cuypers, E. Mitchell, C. V. Romão and S. McSweeney

 

Disulfide formation in gram positive bacteria: structure of a redox catalyst

B. Heras, L. Thöny-Meyer, N. Echols, T. Alber and J. L. Martin

 

S. solfataricus DPS-like protein contains a ferritin-like di-iron binding site

C. M. Lawrence, G. H. Gauss, P. Benas, B. Wiedenheft, M. Young and T. Douglas

 

Crystallization and preliminary X-ray diffraction analysis of the C-terminal domain of an archaeal transcription regulator

E. Peeters, D. Charlier and D. Maes

 

Structure of UDP-N-acetylglucosamine enolpyruvyl transferase from Haemophilus influenzae in complex with UDP-N-acetylglucosamine and fosfomycin: X-ray crystal analysis & docking study

H.-J. Yoon and S. W. Suh

 

Structure analysis of light harvesting complexes from the dinoflagellate Amphidinium carterae

S. Johanning, E. Schuhmacher, F. P. Sharples, R. G. Hiller and E. Hofmann

 

Toward the getting of photosystem II core complex crystals from Pisum sativum

I. Kuta Smatanova, J. A. Gavira, P. Rezacova, F. Vacha and J. M. Garcia-Ruiz

 

Coupling of electron transfer and proton uptake in the reaction center mutant L210DN of Rhodobacter sphaeroides

J. M. Stachnik, S. Hermes, D. Onidas, E. Hofmann and K. Gerwert

 

Asymmetric distribution of cations binding sites in high resolution crystal structures of double-stranded gramicidin D complex with Na⁺ and K⁺

M. Szczesio, M. L. Glowka, A. Olczak, J. Bojarska and W. L. Duax

 

Inhibitory complexes of N10-formyltetrahydrofolate synthetase indicate negative cooperativity between subunits

M. Bielak, G. Chai, K. Lewinski and L. Lebioda

 

Structure of a novel acyltransferase

R. Bott, M. Saldajeno, G. Ganshaw, M. Cervin, G. Whited, W. Weyler, R. Sala, M. Soltis and M. Irimpan

 

Structure and function of human PPTase: implications from ternary complexes

G. Bunkóczi, X. Wu, A. Joshi, S. Smith, F. von Delft and U. Oppermann

 

Structure of Thermus thermophilus type 2 isopentenyl diphosphate isomerase inferred from crystallography and molecular dynamics

J. de Ruyck, J. Pouyez, S. C. Rothman, C. D. Poulter and J. Wouters

 

Merging crystallography, site-directed mutagenesis and molecular modelling to unravel the regulatory mechanism of photosynthetic GAPDH

S. Fermani, F. Sparla, G. Falini, L. Martelli, M. Zaffagnini, A. Ripamonti, R. Casadio, P. Pupillo and P. Trost

 

Structure of pteridine reductase (PTR1) from Trypanosoma brucei

P. K. Fyfe, A. Dawson, F. Gibellini, K. McLuskey, N. Sienkiewicz, A. H. Fairlamb and W. N. Hunter

 

X-ray structure of a bound phosphonate transition state analog and enantioselectivity of Candida rugosa lipase toward chiral carboxylic acids

P. Grochulski, I. J. Colton and R. J. Kazlauskas

 

SdsA1 from P. aeruginosa, defines a new mechanistic class of sulfatases

G. Hagelueken, T. A. Adams, L. Wiehlmann, U. Widow, H. Kolmar, B. Tümmler, D. W. Heinz and W.-D. Schubert

 

Structure and mode of action of chagasin, a protease inhibitor from T. cruzi

M. Jaskolski, I. Redzynia, A. Ljunggren, M. Abrahamson and G. Bujacz

 

Structure of the class D -lactamase OXA-29, a different carbonated dimer

F. Kerff, R. Herman, E. Sauvage, M. Galleni and P. Charlier

 

Fructan 1-exohydrolase IIa from Cichorium intybus in complex with ligands

W. Lammens, M. Verhaest, K. Le Roy, C. J. De Ranter, A. Van Laere, W. Van den Ende and A. Rabijns

 

Crystal structure of plant asparaginase

K. Michalska, G. Bujacz and M. Jaskolski

 

X-ray crystallographic analysis of type I pullulanases from Klebsiella pneumoniae and Bacillus subtilis

B. Mikami, D. Malle, H.-J. Yoon, E. Demirkan-Sarikaya, H. Iwamoto, Y. Katuya, K. Murata and S. Utsumi

 

Three-dimensional structure of rat-liver acyl-CoA oxidase in complex with fatty acid

I. Miyahara, Y. Nakajima, K. Tokuoka, K. Hirotsu, Y. Nishina, K. Shiga, C. Setoyama, H. Tamaoki, H. Tojo and R. Miura

 

Structural analysis of the Plasmodium falciparum cysteine protease falcipain-2

K. Nagarajan, T. Hogg, S. Herzberg, M. Wecke, C. Blohmke, C. Schmidt and R. Hilgenfeld

 

Towards a functional mapping of the BLM helicase

P. Rigolet, S. Guo and X. G. Xi

 

Crystal structures of two aldo-keto reductase enzymes from Arabidopsis thaliana

P. J. Simpson, O. C. Mather, C. M. Bunce, J. P. Ride and S. A. White

 

A glycosyl hydrolase family 11 xylanase with an extended thumb region

E. Vandermarliere, S. Sansen, A. Rabijns and S. V. Strelkov

 

New catalytic strategies for leaving group activation in nucleoside hydrolases

W. Versées, S. Loverix, A. Vandemeulebroucke, J. Barlow, P. Geerlings and J. Steyaert

 

Tailor made activation segment for autoinhibition

M. C. Wahl, R. Jauch, M.-K. Cho, S. Jäkel, K. Schreiter, C. Netter, B. Aicher, M. Zweckstetter and H. Jäckle

 

Crystallographic studies of 1,3- glucanase from potato

A. Wojtkowiak, K. Witek, J. Hennig and M. Jaskolski

 

Cost, space, time: what are the limits for publishable structures?

N. Dhaliwal, L. M. Daniels, R. E. Benson, J. D. Ferrara and K. Sasaki

 

X-ray diffraction in single crystals under the influence of temperature gradient

V. R. Kocharyan and S. N. Noreyan

 

DHS1100 - a new high temperature attachment for 4-circle X-ray goniometers

P. Kotnik, P. Hofbauer, R. Resel, M. Koini, T. Haber and J. Keckes

 

Growth of CsI(Tl) scintillation film

A. M. Lebedinsky, A. Fedorov, A. Ananenko, P. Mateychenko and Yu. Vidaj

 

Atomic structure of fluorapatite (100) water interface: a grazing incidence X-ray diffraction (GIXRD) study

A. Pareek, U. Magdans, H. Gies, X. Torrelles and J. Rius

 

Front coupling waveguides for present and future X-ray sources

D. Pelliccia, A. Cedola, F. Scarinci, M. Ilie, I. Bukreeva, W. Jark and S. Lagomarsino

 

First results of Åxiom 200, a high-speed, photon-counting X-ray area detector

B. Schierbeek, M. Benning, Y. Diawara and R. Durst

 

Structure of a group III truncated hemoglobin from Camphylobacter jejuni

M. Bolognesi, M. Nardini, A. Pesce and M. Guertin

 

Structural and functional characterization of two new class D -lactamases: OXA-46 and OXA-48

V. Calderone, F. Giuliani, M. Benvenuti, J. D. Docquier, P. Nordmann, G. M. Rossolini and S. Mangani

 

Structural studies of the B. pertussis extracytoplasmic solute receptor DctP7

P. Rucktooa, I. Huvent, F. Jacob-Dubuisson, V. Villeret and C. Bompard

 

The penicillin-binding proteins of class C1

E. Sauvage, F. Kerff, R. Pratt and P. Charlier

 

Structural characterization of bioactive glasses

G. Croce, D. Viterbo, M. Milanesio, B. Onida and E. Verné

 

X-ray line profile analysis of nanostructured oxytocin

A. Mishnev and E. Ivanovskis

 

Molecular resolution imaging of growing triosephosphate isomerase crystals

M. Sleutel, C. VandeWeerdt, D. Maes, L. Wyns and R. Willaert

 

Aurophilic interactions in polynuclear Au(I) complexes with phosphine ligands containing imidazole rings

F. Bachechia, A. Burini and R. Galassi

 

Non crystallographic rotations observed between four o-halogen substituted tris-phenoxy-1,3,5-triazine derivatives

N. Báthori, M. Czugler, P. Bombicz and A. Kálmán

 

Dynamic charge density, a simple approach to chemical reaction mechanism

P. J. Becker, N. E. Ghermani, M. Ehrahardt, A. Hees and J. S. Richard

 

Hydrogen bonding in an organic-inorganic hybrid compound

L. Benguedouar and N. Benalicherif

 

First electrosynthesis and structural characterization of an aryl ether trimer

S. Besbes-Hentati, H. Said and M. Bouvet

 

Supramolecular structures of thymine derivatives

T. Borowiak and G. Dutkiewicz

 

Conformation angles and hydrogen bond in DL-phenylglycinium chloride

S. Bouacida, H. Merazig and P. Benard-Rocherulle

 

Investigation of IS interactions by charge density studies

S. Cameron, J. Ferrara, E. Mesa Gonzalez, J. Passmore and D. Wolstenholme

 

The nature of the C-HF interaction found in molecular crystals evaluated by ab initio calculations

E. D'Oria and J. J. Novoa

 

Folding, cofactor binding, catalysis, oligomerization and function of 13000 short chain oxidoreductase enzymes

W. L. Duax, R. Huether, V. Pletnev, C. M. Weeks, T. Umland, Q. Mao and L. Gambino

 

Structural studies of chiral resolution

U. Englert, I. Kalf and R. Wang

 

Close packing vs specific interactions: para-disubstituted benzene derivatives

L. Fábián and S. Motherwell

 

-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)

P. Gilli, V. Bertolasi, V. Ferretti and L. Pretto

 

X-ray diffraction study of chemical bonds under external electric field

S. Gorfman, O. Schmidt, M. Schmidt, H. Borrmann, Y. Grin, V. Tsirelson and U. Pietsch

 

Comparison of crystal structures formed by similar molecules with different functional groups

O. Grineva

 

Structural studies of thioredoxins and associated inhibitor based complexes

G. Hall, A. Westwell and J. Emsley

 

Simulation of the absorption of acetone on ice at surfaces, bulk ice and small-angle grain boundaries

S. M. Hammer, R. Panisch, M. Kobus and M. U. Schmidt

 

Ligand complexes of von Willebrand factor domain A1

E. Hooley and J. Emsley

 

Tryptophan rotamers and native-state dynamics studied by molecular dynamics

S. L. C. Moors, M. Hellings, M. De Maeyer, Y. Engelborghs and A. Ceulemans

 

C-HF, N/C-HS and C-H interactions in 5-fluoro-1H-indole-2,3-dione-3-thiosemicarbazones

S. Özbey, F. B. Kaynak, L. Eriksson, N. Karali and A. Gürsoy

 

N,N-Bis(2-hdroxybenzylidene)phenylen-1,2-diamine

C. Kazak, N. B. Arslan, M. Genç, S. Servi and O. Büyükgüngör

 

Molecular modelling of hydrogen bonding in urea and dimethyl urea

J. Kendrick

 

Structural insight into protein stability - bovine pancreatic ribonuclease A variants studies

K. Kurpiewska, J. Font, M. Ribó, M. Vilanova and K. Lewinski

 

Macrophagic metalloelastase (MMP-12): determinants of ligand binding

M. Maletta, Y. Kwong, M. LoConte, M. Fragai, C. Nativi, C. Luchinat and I. Bertini

 

dSNAP: applications of cluster analysis to real chemical and structural problems

A. Parkin, A. Collins, G. Barr, W. Dong, C. J. Gilmore, D. Sneddon and C. C. Wilson

 

Factors controlling the helicity and stacking of N-(1,8-naphthaloyl)-2-aminobenzoic acid esters: interplay between weak hydrogen bonds, - stacking and dipolar interactions

A. Plutecka, U. Rychlewska and M. Hoffmann

 

Structure of non-structural protein 9 of human coronavirus 229E

R. Ponnusamy, J. R. Mesters, R. Moll and R. Hilgenfeld

 

A-type amylose single crystals: unit cell refinement from synchrotron radiation microdiffraction data

D. Popov, M. Burghammer, A. Buléon, N. Montesanti, J. L. Putaux and C. Riekel

 

Non-covalent interactions in 2-phenylethylammonium perhalometallates

M. Rademeyer, C. P. Tsouris, D. Billing and A. Lemmerer

 

Crystal structure of the bacterial protein HemS in complex with haem

S. Schneider, P. Barker, K. Sharp and M. Paoli

 

Hydrogen bonded hexagonal rings: effect on molecular geometry

C. H. Schwalbe, R. Jin, H. Wang, K. Zhao and Y. F. Wang

 

X-ray diffraction and quantum chemical studies of interactions in polymorphs

G. Wójcik, I. Mossakowska, J. Szymczak, S. Roszak and J. Leszczynski

 

Explaining the packing of tetrahedral molecules

A. Wolf, J. Glinnemann, M. U. Schmidt and J. Köhler

 

Structure-based re-engineering of InlA - a invasin of Listeria monocytogenes

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

 

Modulations in AlB₂-type rare earth germanides and silicides

J. Christensen, S. Lidin, B. Malaman and G. Venturini

 

(3+2)-dimensional superspace approach of the structure of lévyclaudite-(Sb), a member of the cylindrite-type minerals

M. Evain, V. Petricek and Y. Moëlo

 

The organic modulated structure of 3,4-diphenyl-2a,5a,6,7,8,8a,8b-heptahydro-furo[4,3,2-de]chromen-2-one

N. Guiblin, C. Fuhrer, R. Häner, H. Stoeckli-Evans, K. Schenk and G. Chapuis

 

An alternative approach for the description of modulated structures using differential geometry

P. Kocian and G. Chapuis

 

2T and 4T polytypes of Ca(Ge_x, Si_1-x)O₃ wollastonite

F. Nishi, T. Kuribayashi, Y. Kudoh and R. Miyawaki

 

Apparently complex high-pressure phases of some elements as simple modulated structures

J. M. Perez-Mato, L. Elcoro, M. Aroyo, H. Katzke and P. Tolédano

 

Quantitative explanation for the stacking disorder in tris(bicyclo[2.2.1]hexeno)benzene

M. U. Schmidt

 

Neutron structure investigation of Ca₂Y₂Cu₅O₁₀

J. Thar, R. Müller, S. Mattauch, B. Büchner and G. Roth

 

On the symmetry of magnetic structures in terms of the fibre bundles

J. Warczewski and P. Gusin

 

The modulated structure of the holographic data stoage material Sr_xBa_1-xNb₂O₆ investigated by neutron and X-ray diffraction

Th. Woike, D. Schaniel, J. Schefer, P. Fertey, N. K. Hansen, V. Petricek, M. Imlau and M. Wöhlecke

 

Arteriosclerotic aorta calcifications characterized by TEM and electron crystallography

T. E. Weirich, A. Aretz, G. Schlieper, J. Mayer, M. Ketteler and J. Floege

 

Structure of Cs_xNb_2.54W_2.46O₁₄ determined by exit wave reconstruction

T. E. Weirich, J. Barthel, G. Cox, H. Hibst and A. Thust

 

On distortion of Kikuchi lines

R. Karakhanyan and K. Karakhanyan

 

Powder X-ray microdiffraction in research of wall painting damage by salts

E. Kotulanova, P. Bezdicka, T. Grygar, S. V. Grunwaldova, D. Hradil and J. Hradilova

 

Moroccan geometric patterns

A. Thalal, A. Jali and J. Benatia

 

KMnVO₄ and Na₃MnV₂O_7.5: new oxygen-deficient perovskite type structures

H. Ben Yahia, E. Gaudin and J. Darriet

 

Superionic phase-transitions in the minerals of the pearceite-polybasite group

L. Bindi, M. Evain, A. Pradel, S. Albert, M. Ribes and S. Menchetti

 

Transition of laser-treated dental enamel

U. Bismayer, B. Mihailova, S. Zhang, A. Klocke and B. Gasharova

 

Iron carbide phase transitions during high-temperature Fischer-Tropsch

H. E. du Plessis, J. P. R. de Villiers, G. J. Kruger and J. J. Retief

 

Cu⁺ ordering in Cu₆PS₅I and Cu₆PSe₅I ionic conductors

A. Gagor, A. Pietraszko, D. Kaynts and V. Panko

 

Quantitative detection of intermediate phases in welds of Fe-Cr-Ni-C alloys

J. Garin and R. Mannheim

 

Nanostructured ordering in natural fullerene-like carbon

Y. A. Golubev

 

The transition from alluaudite- to wyllieite-type phosphates: which is the role really played by aluminium?

F. Hatert and A.-M. Fransolet

 

Structure and the phase transitions of some crystals in system Fe-WC-Me after discrete plasma influence

A. Ilyasov, A. Ryzhkin and V. Ilyasov

 

Structural aspects of solid state amorphization in single crystalline samples of Eu₂(MoO₄)₃

E. Kudrenko, I. Shmytko, V. Sinizyn and E. Ponyatovsky

 

Phonon softening in alpha-U metal at low temperature

J.-Cl. Marmeggi, G. H. Lander and R. Currat

 

Chemically-induced renormalization phenomena in relaxor-ferroelectric PbSc_0.5Ta_0.5O₃

B. Mihailova, B. Güttler, M. Gospodinov and U. Bismayer

 

Secondary ordering in ternary alloy CuMnPt₆

K. Ohshima, M. Takahashi, A. Kumar Saha and H. Iwasaki

 

Interpretation of diffuse scattering in Pb(Sc_1/2Ta_1/2)O₃ via Monte Carlo simulation

M. Pasciak, M. Wolcyrz and A. Pietraszko

 

Pressure effects on maghemite (-Fe₂O₃) with an ordered vacancy sub-lattice

V. Pischedda, G. R. Hearne, S. R. Naidoo, G. N. Kryukova, S. V. Tsybulya and E. V. Boldyreva

 

Observation of the second percolation threshold during recrystallization in amorphous pyrochlore

S. Ríos

 

Effect of hydrostatic pressure up to 6 GPa on the crystal structures of ammonium and sodium hexafluorosilicates, (NH₄)₂SiF₆ and Na₂SiF₆ a phase transition in (NH₄)₂SiF₆ at 0.2-0.3 GPa

T. Shakhtshneider, E. Boldyreva, H. Sowa and H. Ahsbahs

 

Low temperature phase transition in BaCuSi₂O₆

K. Sparta, M. Merz, G. Roth, R. Stern, R. Cerny and T. Kimura

 

X-ray and neutron diffraction studies on cation distribution in the LiMn₂O₄/LiFe₅O₈ spinel solid solutions

E. Wolska, J. Darul, W. Nowicki, P. Piszora, M. Tovar, O. Prokhnenko, C. Baehtz and M. Knapp

 

Modified Voronoi approach to the analysis of crystal structures: binary intermetallics

I. A. Baburin

 

Intermediate quasiperiodic-periodic structures

S. I. Ben-Abraham and A. Quandt

 

Polydisperse TiO₂ particles with metal-modified surface: XRD and AFM studies

T. Bezrodna, G. Puchkovska, V. Shymanovska and A. Hauser

 

High-resolution X-ray diffraction to elucidate homogeneity ranges in intermetallics

H. Borrmann, F. Haarmann, O. Sichevich and Yu. Grin

 

Refinement of the crystal structure of a terrestrial 6H-SiC

G. C. Capitani, G. Tempesta, S. Di Pierro and E. Scandale

 

Structure systematics in K-Co-Mo-O compounds

J. M. Engel, H. Ehrenberg and H. Fuess

 

Crystal chemical features of Na₂FeTi(PO₄)₃ and Rb₂FeTi(PO₄)₃ orthophosphates with NZP structure type

E. Gobechiya, Yu. Kabalov, E. Asabina and V. Pet'kov

 

Real structure investigations on oxonitridosilicates MSi₂O₂N₂ (M = Ca, Sr, Ba, Eu)

O. Oeckler, F. Stadler and W. Schnick

 

Crystallochemical analysis of inorganic salts with pyramidal anions M_y(LO₃)_z (L = S, Se, Te, Cl, Br, I)

M. V. Peskov

 

Mixed trielides A^IIM^III₂ (A^II = Ca, Sr, Ba; M^III = Al, Ga, In): a structural chemical and theoretical study

C. Röhr, W. Harms and M. Wendorff

 

Solid state synthesis and crystal chemistry of new fillowite-type phosphates

M. Rondeux and F. Hatert

 

Pb₃₁O₂₂Br₁₀Cl₈ - the new lead-oxyhalide compound with the most complex tetrahedral structure

O. I. Siidra, S. V. Krivovichev, E. V. Nazarchuk, P. C. Burns and W. Depmeier

 

Crystal structures and topology of two modifications of holtite

N. V. Zubkova, D. Yu. Pushcharovsky, S. S. Kazantsev, Yu. K. Kabalov and A. V. Voloshin

 

Radiation-induced debromination monitored by polarized X-ray absorption spectroscopy

M. Fleurant, F. Camus, C. Besnard, E. Ennifar, P. Dumas, P. Pattison and M. Schiltz

 

A comparative UV-Vis and EXAFS investigation of the coordination of the uranyl ion UO₂²⁺ in solution

K. Servaes, C. Hennig, R. Van Deun and C. Görller-Walrand

 

EXAFS study of the phosphodiester bond cleavage by Mo-containing polyoxometallates

R. Van Deun, E. Cartuyvels, S. Nikitenko, C. Hennig and T. Parac-Vogt

 

X-ray diffraction techniques applied to prospection of fluvial aggregates

I. Blanco-García, J. Elsen, M. Rodas, C. Sánchez and J. Alonso-Azcárate

 

Examinations of the structure of highly polymerized alkali containing C-S-H phases

M. Bornefeld, B. Gasharova, K. Garbev, S. Mangold and P. Stemmermann

 

An unusual phase transition Ca₂[SiO₃(OH)](OH) - Ca₆[Si₂O₇][SiO₄](OH)₂ (dellaite) as revealed by single crystal IR and X-ray powder diffraction

K. Garbev, B. Gasharova, G. Beuchle and P. Stemmermann

 

Raman and IR spectroscopic study of nano-crystalline calcium silicate hydrates of type C-S-H(I)

B. Gasharova, K. Garbev, M. Bornefeld, L. Black and P. Stemmermann

 

Radiospectroscopy of vein quartz of the subpolar ural deposits

E. N. Kotova

 

Quantitative analysis of multi-phase steels of ferrite and austenite

P. Liu and F. S. Khokhar

 

Use of quantitative X-ray diffraction for academic and industrial applications

G. Mertens, E. Zeelmaekers and L. Machiels

 

X-ray and scanning electronic microscopy study of the thermal treatment influences on morphology and mineral composition of Algerian kieselguhr

R. Mousser, R. Amri, A. Mousser and L. Atoui

 

Three-dimensional examination of birefringent materials using a new optical technique

L. A. Pajdzik and A. M. Glazer

 

Synthesis, characterization and properties of alkali and earth-alkalisulfonates

H. Pöllmann, S. Stöber, Ch. Wagner and K. Merzweiler

 

The crystal structure of manganese modified brownmillerite solid solutions

S. Stöber and H. Pöllmann

 

Dynamic method for measurement of piezoelectric coefficients

R. Ochrombel, M. Lindner and L. Bohatý

 

Polarized resonant scattering in macromolecular crystallography

M. Schiltz

 

Synchrotron-radiation computed laminography - a new method for the three-dimensional imaging of flat objects

L. Helfen, T. Baumbach, P. Pernot and P. Mikulik

 

Crystal structure of Zr-doped KTiOPO₄ crystals at 293 and 105 K temperatures

O. Alekseeva, N. Sorokina, A. Pietraszko, M. Rabadanov, V. Voronkova and E. Agapova

 

Structural and compositional study by SFM of the crystal surfaces of halogen-bonded hybrid materials containing long-chain perfluorocarbons

V. Arima, G. Maruccio, P. Metrangolo, R. Liantonio, T. Pilati, R. Cingolani, G. Resnati and R. Rinaldi

 

Analysis of solid conductors by means of Voronoi-Dirichlet partition

O. A. Blatova, V. A. Blatov, G. Ilyushin, L. N. Dem'yanets and A. K. Ivanov-Shits

 

Mesoionic fluorescent organic yellow pigment

J. Brüning, M. Bolte, C. Plüg, T. Metz and M. U. Schmidt

 

4-Bromo-2-{[4-(3-metistyl-3-methyl-cyclobutyl)thiazol-2-yl]hydrazono-methyl}phenol, with N-HN, C-H and interactions]

N. Çaliskan and S. S. Soylu

 

New open-framework germanates with different types of inorganic molecular clusters

K. E. Christensen, L. Shi, T. Ren and X. Zou

 

Novel propeller-like phosphorus containing compounds

A. B. Dobrynin, I. A. Litvinov, A. T. Gubaidullin, Y. Yu. Borisova, L. M. Burnaeva and V. F. Mironov

 

The phenomenon of dynamic cooperativity in the solid state

L. Dobrzanska, G. O. Lloyd and L. J. Barbour

 

Recognition of structural helices responsible for optical activity of selected urea adducts

A. Krawczuk and K. Stadnicka

 

Halogen bonding-based crystal engineering: from Borromean links to homochiral double helices

P. Metrangolo, F. Meyer, T. Pilati and G. Resnati

 

Diffuse scattering and local structure in distorted perovskite crystal Na_0.5Bi_0.5TiO₃

A. Pietraszko and A. Gagor

 

Synthesis and crystal structure of layered zinc phosphates: accurate hydrogen bonding in (NH₄)Zn₂(PO₄)(HPO₄)

B. Ramajo-Escalera, A. Espina, S. A. Khainakov, J. R. García, L. Roces and S. García-Granda

 

Molecular complexes of homologous alkanedicarboxylic acids and D-tartaric acid with isoniazid

Yu. Simonov, V. Kravtsov, E. Ganin and T. Lis

 

Tunable organic clay mimic structures with di(primary ammonium) dicarboxylates

T. Yuge, M. Miyata and N. Tohnai

 

Isostructurality of co-crystals of an ester substituted dinitro calixarene host

P. Bombicz, I. Csöregh, T. Gruber, E. Weber and A. Kálmán

 

Monoclinic and tetragonal polymorphs of the sulfathiazole (1:1) adduct with pyridine

T. Drebushchak, M. Mikhailenko and E. Boldyreva

 

Further development of the general rule on correlation between host-guest ratio and topology of polymorphic inclusion compounds and their crystallization temperatures

B. T. Ibragimov

 

New class of chiral, inclusion forming crystals with host molecules derived from trans-1,2-diaminocyclohexane

U. Rychlewska and A. Plutecka

 

A new salt of halofantrine

A. Semeniuk, A. Niedospial, J. Kalinowska-Tluscik and B. J. Oleksyn

 

Nanotubular cyclodextrin dimers

B. Benmerad, D. Armspach, F. Balegroune, D. Matt and L. Toupet

 

Molecular conformation and crystal packing studies on ³-⁵ Ni complexes of N-heterocyclic carbenes

M. T. Duarte, L. C. Silva, P. T. Gomes, L. F. Veiros, S. I. Pascu and S. Namorado

 

Supramolecular arrangements of titanium dichloride ketimide complexes with Cp type ligands

J. L. Ferreira da Silva, M. T. Duarte, A. M. Martins and S. S. Rodrigues

 

Supramolecular cocrystallisation: a new paradigm for the organic solid state

T. Jacobs, G. O. Lloyd, M. U. Bredenkamp and L. J. Barbour

 

Supermolecular constitution of natural organic minerals

O. V. Kovaleva and Ye. A. Golubev

 

Gas storage by inclusion compounds

T. le Roex and L. Nassimbeni

 

Supramolecular chemistry of pyridine- and pyrazine-carboxylic acids with Cu(I)

N. M. Sanchez Ballester, M. R. J. Elsegood and M. B. Smith

 

Structural study of a designed series of compounds featuring rigid molecular geometry and specific fluorine substitution

A. Schwarzer and E. Weber

 

Inclusion properties of quinolines by a diol host compound

H. Su and L. R. Nassimbeni

 

Self assembly of palladium complexes of azacalix[4]arenes

K. Suwinska, O. Danylyuk, V. Boyko, R. Rodik and V. Kalchenko

 

The constructions of algebraic geometry and symmetry laws of gas hydrate structure

A. L. Talis, O. A. Belyaev, I. A. Ronova, A. A. Reu and G. F. Tereschenko

 

Crystal engineering with tricyclic quinazoline derivatives

K. K. Turgunov, A. Tojiboev and B. Tashkhodjaev

 

Crystal structure prediction of the series of -amino acids

T. G. Cooper, G. M. Day, W. Jones and W. D. S. Motherwell

 

Importance of molecular shape in the overall stability of hydrogen bond motifs in the crystal structures of various carbamazepine type drugs

A. J. Cruz-Cabeza, G. M. Day, W. D. S. Motherwell and W. Jones

 

Monte-Carlo simulation of the incommensurate structure of p-azoxyphenetol

E. Germaneau and G. Chapuis

 

Recent advances in crystal structure prediction: the prediction of enantiopure separation

M. D. Gourlay, J. Kendrick and F. J. J. Leusen

 

Ab initio structure solution from powder diffraction data using charge flipping

Ch. Baerlocher, L. B. McCusker and L. Palatinus

 

Studies of two polymorphic systems: 2-chloro-4-nitrobenzoic acid and (2-furyl) oxoacetamide

I. Barsky, J. Bernstein and P. W. Stephens

 

Extracting structural information from protein powder diffraction data

F. Camus, C. Besnard, M. Fleurant, I. Margiolaki, J. P. Wright, P. Pattison and M. Schiltz

 

Crystallographic study and comparisons of compounds A₂Sr₂B₂C₂O_x

B. Eggonopoulos-Papadopoulos, A. C. Stergiou and C. A. Stergiou

 

Effects of alloying on magnetocaloric characteristics of Gd₅(Si₂Ge₂)

Y. Elereman, A. Yucel and S. Aksoy

 

Structural investigation of amorphous Li₂O-WO₃-B₂O₃ glass

K. El-Sayed, A. Aboushama and H. Doweidar

 

The crystal structure of aspartame anhydrate from powder diffraction data

C. Guguta, H. Meekes and R. de Gelder

 

Protein powder diffraction at cryocooled conditions

M. Jenner, I. Margiolaki, A. Fitch and J. Wright

 

X-ray powder diffraction study of hydrogel chitosan membranes

W. Maniukiewicz and Z. Modrzejewska

 

Using preferred orientation to resolve overlapping reflections

L. Massüger, L. B. McCusker and Ch. Baerlocher

 

Structures of defect perovskites in the SrO-ZrO₂-Nb₂O₅ system

S. Schmid and I. Barisic

 

Triangular copper(II) TPPZ supra-molecular species: anion encapsulation

L. Schmitt and H. Stoeckli-Evans

 

New 1D, 2D and 3D chiral MOF's based on cyclohexane-1,2-diamine

O. Sereda and H. Stoeckli-Evans

 

Atomic and domain structure of the low temperature phase of barium metagermanate

D. M. Többens, V. Kahlenberg, Ch. Gspan and G. Kothleitner

 

Polymorphism in 4-methoxy-3-nitrobenzaldehyde

S. Wishkerman, J. Bernstein and P. W. Stephens

 

Analysis of structural electrical and optical properties of sol-gel titanium oxide (TiO₂) thin films

R. Mechiakh, F. Meriche, R. Gheriani, R. Bensaha, R. Kremer and A. Boudrioua

 

Preferred orientation studies on nanomaterials

J. te Nijenhuis, I. Dragomir-Cernatescu and K. Macchiarola

 

Nanostructure and peculiarities of X-ray powder diffraction patterns of low temperature Al₂O₃ polymorphs

S. Tsybulya and G. Kryukova

 

PURY: a general parameter set generator for geometry of macromolecular structures

M. Andrejasic and D. Turk

 

Patterson deconvolution and SAD phasing in IL MILIONE

M. C. Burla, R. Caliandro, B. Carrozzini, G. L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori and D. Siliqi

 

IL MILIONE: a new suite for crystal structure solution

G. L. Cascarano, M. C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, L. De Caro, C. Giacovazzo, G. Polidori, D. Siliqi and R. Spagna

 

Ligand pose analysis using Fourier 'difference of difference' analysis

B. P. K. Kelley and J. Nettles

 

Automatic building of nucleic acids structures

F. Pavelcik and B. Schneider

 

Recent developments in version 6.0 of the CCP4 crystallographic program suite

F. Remacle and P. J. Briggs

 

Low resolution ab initio phasing of Sarcocystis muris lectin SML-2

A. Urzhumtsev, J. J. Müller, N. Lunina, E. Weckert, U. Heinemann and V. Y. Lunin

 

Investigating the molecular formation properties of ethyl 4-(2-oxobenzothiazolin-3-yl) butanoate using PM3, AM1, MNDO methods

F. Baysen and N. Dilek

 

Order and disorder in a Mn-based Prussian Blue analogue: synchrotron diffraction and magnetic susceptibility study

D. Chernyshov, H.-B. Bürgi, C. Ambrus, J. Hauser and S. Decurtins

 

Advanced automated charge density refinement & interaction energy analyses

C. Jelsch, A. Lagoutte, B. Guillot, V. Pichon-Pesme and C. Lecomte

 

Investigation of different substituents' affects to the crystal and molecular structures in some anesthetic compounds

Y. Ozcan, H. Malkas, T. Ayerden, S. Bayari and S. Ide

 

Accumulation & inversion of the normal matrix using an atomic nearest neighbour sparsity scheme and an analysis of the effect of using such a scheme

S. Pantos, D. J. Watkin and R. I. Cooper

 

Olex²: a comprehensive molecular graphics tool for small-molecule structures

H. Puschmann and O. Dolomanov

 

Small molecule crystallography for the future

L. J. Bourhis, D. Watkin, J. Howard, H. Puschmann and M. Sadki

 

Modelling bound ligands with ARP/wARP

G. X. Evrard, G. G. Langer, A. Perrakis and V. S. Lamzin

 

ROTFINDER: a python graphical user interface to perform molecular replacement

S. García-Granda and L. Roces

 

A model for coalescing distributed data ontologies

S. Hall, N. Spadaccini and J. Westbrook

 

High resolution crystallography & electrostatic interaction energy computation

A. Lagoutte, B. Guillot, V. Pichon-Pesme, S. Pillet, C. Jelsch and C. Lecomte

 

Recognition of secondary structural elements in low-resolution crystallographic electron density maps

G. G. Langer, O. V. Kirillova and V. S. Lamzin

 

HAPPy - an experimental phasing and model building pipeline from CCP4

D. Rolfe, C. Ballard and P. Emsley

 

Open Source software for small molecule crystallography

M. Sadki, D. Watkin, L. Bourhis, H. Puschmann and J. Howard

 

dSNAP: working towards automatic interpretation of structural chemistry

D. Sneddon, G. Barr, A. Collins, W. Dong, C. J. Gilmore, A. Parkin and C. C. Wilson

 

An analysis of ligand structures in the Protein Data Bank

M. Stahl

 

The CCP14: freely available crystallographic software for academia (collaborative computational project number 14)

R. Stephenson, J. Cockcroft, D. Watkin and B. Cernik

 

Bijvoet revisited. A Python class to check Friedel pairs

L. Torre-Fernández and S. García-Granda

 

The CRYSTALBUILDER project: an easy way for single crystal structure analysis

R. Welter

 

Automated ligand refinement with a combined force field and shape potential

S. Wlodek, A. G. Skillman and A. Nicholls

 

The control of X-ray diffracted beam by the surface acoustic wave in the grazing geometry

G. Khachaturyan and L. Levonyan

 

The formation of the X-ray phase contrast under the diffraction focusing of the spherical wave

L. Levonyan

 

Birefringence in multiple X-ray scatterings deduced from the alternative theory of Pendelloesung beat

T. Nakajima

 

Multilayer optic based components for synchrotron sources

P. U. Pennartz, N. Grupido, B. Verman and Y. Platonov

 

X-ray diffraction and Raman spectroscopy studies of high-pressure polymorphs of L- and DL-serine

E. Boldyreva, T. Drebushchak, H. Sowa, S. Goryainov, V. Chernyshev, E. Kolesnik, H. Ahsbahs and V. Dmitriev

 

Simple metals at high pressure: the Fermi sphere - Brillouin zone concept

V. F. Degtyareva

 

BRIZ: a visualization program for Brillouin zone - Fermi sphere configuration

V. F. Degtyareva and I. S. Smirnova

 

Beating the miscibility barrier between iron group elements and magnesium by high-pressure alloying

L. Dubrovinskaia, N. Dubrovinsky, I. Kantor, I. Abrikosov, L. Vitos, R. Ahuja, W. A. Crichton and V. Dmitriev

 

Low-symmetry structures in the Zr-rich side of the pressure-temperature-composition phase diagram of Pb(Zr_1-xTi_x)O₃

G. Fraysse, J. Haines, V. Bornand, M. Pintard, P. Papet and S. Hull

 

On the compression mechanism of FeF₃

J.-E. Jørgensen and R. I. Smith

 

Structural and electronic properties of ferropericlase at high pressures

I. Kantor, L. Dubrovinsky and C. McCammon

 

Sound wave velocities of Fe-Ni alloy at high pressure and temperature

A. Kantor, L. Dubrovinsky, I. Kantor, A. Kurnosov, A. Kuznetsov, N. Dubrovinskaia and M. Krisch

 

High-pressure structural, electronic and magnetic transformations in compound iron oxides

I. S. Lyubutin and A. G. Gavriliuk

 

The crystal structure of the LEP compound PbBi₂S₄ (galenobismutite) at the hydrostatic pressures between 0 and 10 GPa

E. Makovicky, L. A. Olsen, L. Lundegaard and T. Balic-Zunic

 

Change of real structure during growth of spherulite crystals in amorphous selenium films

V. Malkov, A. Malkov, O. Malkov, V. Pushin and B. Shulgin

 

Indestructive technique for elastic uniaxial stress of monocrystals

N. Minina, N. Brandt, A. Savin and I. Berman

 

Controlled-temperature diffraction experiments on samples in glass capillaries

J. Noreland, M. Fransen, R. Glazer and J. Van Mechelen

 

Valence and spin states of iron in (Mg,Fe)SiO₃ perovskite and post-perovskite at pressures of the Earth's lower mantle

A. R. Oganov and F. Zhang

 

Investigation of Mn site configuration in wurtzite and rock-salt Zn_1-xMn_xO by means of XAS experiments under pressure

A. Polian, J. Pellicer-Porres, J. A. Sans, J. F. Sanchez-Royo, A. Segura, J. P. Itié, A. M. Flank and P. Lagarde

 

Evidence for a mesomorphic phase in precisely branched polyethylenes

B. Goderis, M. Basiura, V. B. F. Mathot, J. Sworen and K. Wagener

 

Time-resolved SAXS study of the formation of resorcinol-formaldehyde aqueous gels

N. Job, C. Gommes, B. Goderis, R. Pirard and J.-P. Pirard

 

Effect of annealing on the microphase separation of polyurethane and polyurethaneurea elastomers

S. K. Mohamed, B. Goderis and H. Reynaers

 

A model of the solution structure of human Pex5p obtained by small angle X-ray scattering

K. Shiozawa, P. Konarev, C. Neufeld, W. A. Stanley, M. Wilmanns and D. I. Svergun

 

Nanocarbon thin films prepared at room temperature by synchrotron-radiation-stimulated photochemical reaction

H. Miki and S. Imai

 

Synthesis and crystal structural of two metal-3,4-xylidinium cyclohexaphosphates

S. Abid, O. Amri and M. Rzaigui