forthcoming articles

The following articles are a selection of those recently accepted for publication in IUCr journals.

IUCrJ
Accepted 16 March 2017

Halogen bonding in hypervalent iodine and bromine derivatives: Halonium salts

The presence of halogen bonds in some hypervalent iodine and bromine derivatives is demonstrated. Hypervalent atoms in polyatomic cations and anions do have σ-holes on the extensions of their covalent bonds and the cation holes are influential on the crystal lattice structures of halonium salts.

Accepted 7 March 2017

Experimental strategies for imaging bioparticles with femtosecond hard X-ray pulses

Facilitating the very short and intense pulses from an X-ray laser for the purpose of imaging small bioparticles carries the potential for structure determination at atomic resolution without the need for crystallization. In this study, experimental strategies for this idea are explored based on data collected at the Linac Coherent Light Source from 40 nm virus particles injected into a hard X-ray beam.

Accepted 3 March 2017

New leads for fragment-based design of rhenium/technetium radiopharmaceutical agents

The identification of multiple amino-acid coordination sites which can bind to the radiopharmaceutical synthon fac-[Re(CO)3]+ is reported.

Accepted 13 February 2017

Crystallographic and SAXS studies of S-adenosyl-L-homocysteine hydrolase from Bradyrhizobium elkanii

Tetrameric S-adenosyl-L-homocysteine hydrolase from a nitrogen-fixing bacterium was crystallized in complexes with four different ligands. The crystal structures reveal that there is no simple correlation between the cargo molecule in the active site and the open/closed subunit conformation or the open/shut state of the active-site access gate.

Accepted 9 February 2017

Photoreduction and validation of haem–ligand intermediate states in protein crystals by in situ single-crystal spectroscopy and diffraction

Integrated structural biology can yield powerful synergies and maximize the biological information gained. Two examples are described of combining X-ray crystallography with single-crystal resonance Raman and UV–visible spectroscopies to study the functions of haem proteins.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A
FOUNDATIONS AND ADVANCES

Accepted 13 March 2017

Convex polyhedra with minimum and maximum names

The combinatorial types of convex n-acra with min. and max. names for any n ≥ 4 are found. Thus, the latter can be directly calculated from the adjacency matrices of their edge graphs.

Accepted 6 March 2017

Resonant and non-resonant magnetic scatterings with circularly polarized X-rays: magnetic scattering factor and electron density of gadolinium iron garnet

The energy dependence of resonant magnetic scattering factors revealed antiparallel magnetic moments within the t2 (3d) orbitals at the Fe K pre-edge. Circular polarization of X-rays is a powerful tool for examining magnetic electrons via both resonant and non-resonant magnetic scattering simultaneously.

Accepted 6 March 2017

On the Penrose and Taylor–Socolar hexagonal tilings

Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 7 March 2017

Nature of E2X2 σ(4c–6e) of the X---EE---X type at naphthalene 1,8-positions and model, elucidated by X-ray crystallographic analysis and QC calculations with the QTAIM approach

The nature of E2X2 σ(4c–6e) of the X---EE---X type in 1-(8-XC10H6)EE(C10H6X-8′)-1′ [(1) E, X = S, Cl; (2) S, Br; (3) Se, Cl; (4) Se, Br] is elucidated with quantum theory of atoms in molecules (QTAIM) after structural determination of (1), (3) and (4). In the case of E---X, the nature of a typical-hydrogen bond (t-HB) with no covalency is predicted for (1) and (3), a t-HB with covalency is predicted for (4), and the t-HB seems intermediate for (2).

Accepted 2 March 2017

Halogen bonding stabilizes a cis-azo­benzene derivative in the solid state: a crystallographic study

We show by single-crystal X-ray diffraction studies and computational analysis that halogen bonding can stabilize a metastable cis-azobenzene derivative in the solid state.

Accepted 24 February 2017

Crystallographic insights into the structural aspects of thioctic acid based halogen-bond donor for the functionalization of gold nanoparticles

The aim of this research is to perform a complete structural description of a new halogen bonding (XB) donor, which will be used for the surface functionalization of gold nanoparticles (AuNPs). Crystallographic studies of simple model systems will be used to determine the recognition capabilities of the synthesized XB donor, and the functionalization of the AuNPs with the XB donor and their solubility profile in different solvents will be described.

Accepted 24 February 2017

Relationships between hydrogen bonds and halogen bonds in biological systems

The competitive and orthogonal relationships between halogen bonds and the more ubiquitous hydrogen bond are reviewed, focusing on how these affect the structure of biological molecules and protein–ligand complexes.

Accepted 21 February 2017

Cocrystal assembled by 1,4-di­iodo­tetra­fluoro­benzene and pheno­thiazine based on C—I⋯π/N/S halogen bond and other assisting interactions

The yellow cocrystal was assembled by 1,4-diiodotetrafluorobenzene and non-planar phenothiazine with a butterfly shape mainly by C—I⋯π, C—I⋯N and C—I⋯S halogen bonds. The cocrystal emits weak phosphorescence and relatively strong delayed fluorescence.

Accepted 21 February 2017

Testing the tools for revealing and characterizing the iodine–iodine halogen bond in crystals

The manifestation of atomic electron density anisotropy along and across the iodine–iodine halogen bond in organic polyiodide crystals is elucidated in terms of the Laplacian of electron density, one-electron potential and electron localization function.

Accepted 21 February 2017

Color-tunable phosphorescence of 1,10-phenanthrolines by 4,7-methyl/-di­phenyl/-di­chloro substituents in cocrystals assembled via bifurcated C—I⋯N halogen bonds using 1,4-di­iodo­tetra­fluoro­benzene as a bonding donor

A series of phosphorescence cocrystals was successfully constructed from 1,4-diiodotetrafluorobenzene (1,4-DITFB) and 4,7-dimethyl-/4,7-diphenyl-/4,7-dichloro-1,10-phenanthroline (DMPhe, DPPhe, DClPhe) via C—I⋯N halogen bonding.

Accepted 1 February 2017

Experimental investigation of halogen-bond hard–soft acid–base complementarity

Investigation of halogen-bond hard–soft acid–base complementarity in solution and solid-phases is presented.

Accepted 31 January 2017

Identification of a deleterious phase in photocatalyst based on Cd1−xZnxS/Zn(OH)2 by simulated XRD patterns

XRD pattern of a deleterious phase in photocatalyst based on Cd1-xZnxS/Zn(OH)2 contains two relatively intensive asymmetric peaks with d-spacings of 2.72 and 1.56 Å. Very small diffraction peaks with interplanar distances of (d) : ~ 8.01, 5.40, 4.09, 3.15, 2.49 and 1.35 Å are characteristic of this phase but not always observed. To identify this phase, the XRD patterns were calculated for three models: sheet-like β-Zn(OH)2, sheet-like hydro­zincite Zn5(CO3)2(OH)6 and turbostratic hydro­zincite. Simulations revealed the formation of nanocrystalline turbostratic hydro­zincite-like phase. It was shown that this phase decomposes into ZnO in air above 200oC.

Accepted 31 January 2017

Utilizing bifurcated halogen-bonding interactions with the uranyl oxo group in the assembly of a UO2–3-bromo-5-iodo­benzoic acid coordination polymer

The supramolecular assembly of a new crystalline uranyl 3-bromo-5-iodobenzoic acid coordination polymer displaying unique bifurcated halogen–oxo interactions is described, and the vibrational and luminescent spectroscopic manifestations thereof have been explored.

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Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 26 March 2017

Synthesis, crystal structures and luminescent properties of seven mononuclear zinc(II), cadmium(II), cobalt(II) and nickel(II) complexes with 3-(pyridin-2-yl)-5-(4-methyl­phenyl)-1,2,4-triazole


Accepted 21 March 2017

Synthesis, structural characterization and computational studies of catena-poly[chlorido­[μ3-(pyridin-1-ium-3-yl)phospho­nato-κ3O:O′:O′′]zinc(II)]

A zinc(II) coordination polymer based on pyridin-3-yl­phospho­nic acid, displaying a three-dimensional supra­molecular channel network in the solid state, has been hydro­thermally synthesized and experimentally and theoretically characterized by single-crystal X-ray diffraction, vibrational spectroscopy and periodic DFT calculations.

Accepted 9 March 2017

A novel three-dimensional SrII coordination poly­mer based on benzene-1,2,4,5-tetra­carboxyl­ate: hydro­themal synthesis, crystal structure and spectroscopic and thermal studies

The crystal structure of [Sr2(BTEC)(H2O)]n (BTEC is benzene-1,2,4,5-tetra­carboxyl­ate) has been studied using X-ray diffraction, vibrational spectroscopy and thermal methods. The extended three-dimensional framework contains two-dimensional inorganic layers connected through organic linkers.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 21 March 2017

Free Radicals in Biology and Medicine. Fifth Edition. By Barry Halliwell and John M. C. Gutteridge. Oxford University Press, 2015. Pp. xxxviii + 905. Price GBP 70.00 (paperback, ISBN 9780198717485), GBP 125.00 (hardback, ISBN 9780198717478).

The fifth edition of Free Radicals in Biology and Medicine by Barry Halliwell and John M. C. Gutteridge is reviewed.

Accepted 21 March 2017

Biotechnology. Edited by Ulrich Kück and Nicole Frankenberg-Dinkel. De Gruyter, 2015. Pp. XV+443. Price 49,95 EUR/70.00 USD/37.99 GBP (Paperback). ISBN 978-3-11-034110-2.

A review of the book Biotechnology. Edited by Ulrich Kück and Nicole Frankenberg-Dinkel.

Accepted 21 March 2017

Metallomics. A Primer of Integrated Biometal Sciences. By Wolfgang Maret. Imperial College Press, 2016. Pp. xiii + 141. Price GBP 30.00 (paperback, ISBN 978-1-78326-828-3), GBP 56.00 (hardback, ISBN 978-1-78326-827-6).

Metallomics. A Primer of Integrated Biometal Sciences by Wolfgang Maret is reviewed.

Accepted 20 March 2017

Cryo-electron microscopy of chromatin biology

This review article summarizes recent progress in our understanding of chromatin biology based on single-particle cryo-electron microscopy studies.

Accepted 14 March 2017

The first plant acyl-CoA-binding protein structures determined from two close homologues in rice

The first structures of plant acyl-CoA-binding proteins elucidated from rice show similarity to the human liver and bovine homologues.

Accepted 14 March 2017

Responses to `Atomic resolution': a badly abused term in structural biology


Accepted 13 March 2017

The potential use of single-particle electron microscopy as a tool for structure-based inhibitor design

Recent developments in electron microscopy have provided new opportunities in the field of structure-based drug design. This review looks at the challenges that remain and the future prospects for the use of electron microscopy in this area.

Accepted 13 March 2017

Structure of the family B DNA polymerase from the hyperthermophilic archaeon Pyrobaculum calidifontis

The structure of the family B DNA polymerase from the hyperthermophilic archaeon P. calidifontis has been determined with an R factor of 24.47% and an Rfree of 28.81% at 2.80 Å resolution. The enzyme has a number of unique structural features which distinguish it from other archaeal DNA polymerases.

Accepted 9 March 2017

Structural features of NS3 of Dengue virus serotypes 2 and 4 in solution and insight into RNA binding and the inhibitory role of quercetin

The NS3s of Dengue virus serotypes 2 and 4 are elongated and dynamic in solution. The protease domain of NS3 undergoes substantial conformational alterations owing to RNA binding. The interactions and effects of quercetin binding in NS3 are described.

Accepted 7 March 2017

Structural study of the X-ray-induced enzymatic reduction of molecular oxygen to water by Steccherinum murashkinskyi laccase: insights into the reaction mechanism

A series of diffraction data sets with increasing absorbed radiation dose were collected from a single crystal of S. murashkinskyi laccase at 1.35 Å resolution. The mechanism of oxygen reduction catalyzed by laccases is discussed.

more ...
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 28 March 2017

Crystal structure and Hirshfeld surface analysis of 1-(4-bromo­phen­yl)-2-{[5-(3-pyridin­yl)-1,3,4-oxa­diazol-2-yl]sulfan­yl}-1-ethanone

In the crystal, the mol­ecules are linked into [100] chains by way of C—H⋯O, C—H⋯N, C—H⋯S hydrogen bonds. The Hirshfeld surface analysis indicates that the most important contributions to the packing are H⋯H (19.5%), N⋯H (17.3%), C⋯H (15.5%), Br⋯H (11.7%), and O⋯H (11.0%) inter­actions.

Accepted 28 March 2017

Crystal structure of 3,3′-bis-isoxazole-5,5′-bis-methyl­ene dinitrate (BIDN)

The crystal structure and packing of the energetic compound 3,3′-bis-isoxazole-5,5′-bis-methyl­ene dinitrate is reported. Major FTIR, Raman, UV absorption peaks, as well as experimental and calculated density are reported.

Accepted 28 March 2017

Crystal structure of the 1:2 adduct of bis­(piperidinium) sulfate and 1,3-di­methyl­thio­urea

The packing is centred on bis­(piperidinium) sulfate ribbons parallel to the c axis; the cations are hydrogen bonded to the sulfate by N—H⋯O and C—H⋯O inter­actions. The 1,3-di­methyl­urea mol­ecules are also hydrogen bonded to sulfate O atoms, and project outwards from the ribbon parallel to the b axis.

Accepted 28 March 2017

Crystal structures of titanium-aluminium and -gallium complexes bearing two μ2-CH3 units

The mol­ecular structures of two isotypic titanium(III) complexes bearing an tri­methyl­aluminium or -gallium motif are reported. In both compounds, two methyl groups coordinate to the metal atoms, viz. Ti and Al(Ga), and in a μ2 manner.

Accepted 28 March 2017

N′-[1-(5-Bromo-2-hy­droxy­phen­yl)ethyl­idene]isonicotinohydrazide monohydrate: crystal structure and Hirshfeld surface analysis

The organic mol­ecule is twisted with a near orthogonal relationship between the outer rings [dihedral angle = 71.79 (6)°]. Supra­molecular ribbons sustained by hydrogen bonding feature in the mol­ecular packing.

Accepted 27 March 2017

Crystal structure of 1,3-bis­(E)-benzyl­idene­amino)­propan-2-ol

The mol­ecular and crystal structure of the title Schiff base derivative is reported. The crystal packing depends on O—H⋯N hydrogen-bonds, augmented by C—H⋯π inter­actions.

Accepted 27 March 2017

Crystal structure of bis­(methanol-κO)bis­(4-benzoyl­pyridine-κN)bis­(thio­cyanato-κN)cobalt(II)

The crystal structure of the title compound consists of discrete octa­hedral complexes that are linked by inter­molecular O—H⋯O hydrogen bonding into layers.

Accepted 24 March 2017

Crystal structures of three 4-substituted-2,2′-bi­pyridines synthesized by Sonogashira and Suzuki–Miyaura cross-coupling reactions

In the crystal structures of three 4-substituted-2,2′-bi­pyridines prepared using facile synthetic procedures, two novel 4-alkynyl-2,2-bi­pyridines via the Sonogashira cross-coupling reaction and one 4-aryl-2,2′-bi­pyridine via the Suzuki–Miyaura cross-coupling reaction, the planar 4-alkynyl-substituted derivatives are in contrast to the non-planar 4-aryl derivative.

Accepted 23 March 2017

Crystal structure of [2-({2-[(2-amino­benzyl­idene)amino]­benzyl­idene}amino)-4-chloro­phenol­ate]nickel(II)

The metal atom of the title compound is four coordinated. The asymmetrically appended Cl atom and a widely spread π-conjugated system of the complex mol­ecule construct the supra­molecular structures of a hydrogen-bonded chain and a π–π inter­acted column.

Accepted 23 March 2017

Crystal structure of tetra­aqua­bis­(pyrimidin-1-ium-2–4-diolato-κO4)manganese(II)

The crystal structure of the MnII complex of 4,6-di­hydroxy­primidine (L), [MnL2(H2O)4], shows that the ligand coordinates to the metal ion through one deprotonated hy­droxy group from each of two ligands.

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Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F
STRUCTURAL BIOLOGY COMMUNICATIONS

Accepted 27 March 2017

Crystal structure of d(CCGGGGTACCCCGG)2 at 1.4 Å resolution

The structure of tetradecamer sequence d(CCGGGGTACCCCGG)2 is reported here as an A-DNA duplex at 1.4 Å resolution.

Accepted 27 March 2017

Structural insights into the mechanism of the drastic changes in enzymatic activity of cytochrome P450 vitamin D3 hydroxylase (CYP107BR1) caused by a mutation distant from the active site

Structures of the cytochrome P450 citamin D3 hydroxylase inactive mutants, F106V and L348M, were determined at 1.95 Å and 2.7 Å resolution, respectively.

Accepted 26 March 2017

Increasing the soluble expression and crystallization of the Escherichia coli quorum-sensing protein LsrK

LsrK from E. coli phosphorylates imported AI-2 molecules and triggers quorum-sensing signalling. The LsrK protein was expressed by applying heat and osmotic shock before IPTG induction, and the crystal of LsrK diffracted to 2.9 Å resolution.

Accepted 22 March 2017

X-ray diffraction analysis and in vitro characterization of the UAM2 protein from Oryza sativa

The UAM2 protein from O. sativa was cloned, expressed, purified and crystallized, and a complete data set was obtained from the radiation-sensitive crystals by low-dose vector data collection. In addition, it is shown that UAM2 is likely to exist as a monomer in solution and contains at least one intramolecular disulfide bridge or, alternatively, a structural metal ion.

Accepted 21 March 2017

Structure of NADP+-bound 7β-hydroxysteroid de­hydrogenase reveals two cofactor-binding modes

The structure of a binary complex of NADP+ with 7β-hydroxysteroid dehydrogenase reveals two modes of cofactor binding.
Journal logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 22 March 2017

Investigations into the phase composition of zirconia-based sinters with an axial texture

Paper describes multi-axial texture of zirconia sinters used as metering nozzles and describe correct method of phase composition determination using X-ray diffraction. Due to phase composition changes during sample preparation testing should be carried on solid samples and results corrected.

Accepted 16 March 2017

Growth of bulk size single crystal of Sulphamic acid by indigenously developed seed rotation solution growth technique and its characterization

Good quality of Bulk size Sulphamic single crystal was grown by adopting newly designed seed rotation technique (SRT). Crystalline perfection of grown crystal was assessed using HRXRD and found to be single peak with FWHM 8.0 arc second. Optical, Thermal and shock damage threshold of Sulphamic bulk single crystal has been measured to find its optimisation for device fabrication.

Accepted 16 March 2017

Appearance of efficient luminescence energy transfer in doped orthovanadate nanocrystals

Efficient luminescence energy transfer in doped orthovanadate nanocrystals

Accepted 14 March 2017

The origin of striation in metastable β phase of titanium alloys observed by TEM

In the present work, the striations and the diffraction characteristics of the β phase of Ti-5553 alloy were thoroughly investigated.

Accepted 14 March 2017

Incorporation of interfacial roughness to recursion matrix formalism of dynamical X-ray diffraction in multilayers and superlattices

Interfacial roughness is considered as a transition layer. Fast and free of numerical errors method of calculation of diffraction scans from multilayered structures with interfacial roughness is developed.

Accepted 14 March 2017

Three-fold rotational symmetry in hexagonally shaped core-shell (In,Ga)As/GaAs nanowires revealed by coherent X-ray diffraction imaging

Using coherent X-ray diffraction imaging we detect a threefold rotational symmetry in hexagonally shaped single semiconductor nanowires. The core-shell-shell structure was resolved by probing symmetric (hhh) Bragg reflections.

Accepted 14 March 2017

SLADS: A parallel code for direct simulations of scattering of large, anisotropic, dense, nanoparticle systems


Accepted 10 March 2017

Robust X-ray angular correlations for the study of meso-structures

The theoretical limitations and experimental challenges of X-ray angular correlation analysis methods are investigated. Using a combination of simulated data and measurements on challenging meso-cluster samples, prepared using lithography and self-assembly, the primary experimental challenges are explored. Background scattering, data masking and inter-object interference are identified as primary challenges. Strategies to overcome correlation artifacts are presented.

Accepted 9 March 2017

Synchrotron Bragg diffraction imaging characterization of synthetic diamond crystals for optical and electronic power device applications

Bragg diffraction imaging techniques are described, and their capabilities for studying the quality of diamond substrates and overgrown layers, and the surface damage caused by mechanical polishing, are illustrated by examples.

Accepted 8 March 2017

Modelling and validation of particle size distributions of supported nanoparticles using the pair distribution function technique

The log–normal particle size distributions of supported nanoparticles were obtained from their pair distribution function and the results were validated with scanning transmission electron microscopy.

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Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 28 March 2017

SUT-NANOTEC-SLRI beamline for X-ray absorption spectroscopy

This article provides detailed information regarding the current status and performance of the SUT-NANOTEC-SLRI beamline, at the Synchrotron Light Research Institute (Thailand), for X-ray absorption spectroscopy in the photon energy range of 1.25 keV to 10 keV.

Accepted 26 March 2017

Finite-element modelling of multilayer X-ray optics

The finite-element analysis (FEA) model provides a basic tool for predicting the temperature, deformation, strain and stress distribution properties of synchrotron radiation optics under heat load. By use of ANSYS layer-functioned elements, a FEA model of multilayer X-ray optics has been implemented in this work.

Accepted 26 March 2017

Transverse gradient in Apple-type undulators


Accepted 3 March 2017

Non-contact luminescence lifetime cryothermometry for macromolecular crystallography

The concept and practical implementation of a system for remote monitoring of the temperature of protein crystals down to 10 K using a microscopic bis­muth germinate scintillation sensor are presented.

Accepted 1 March 2017

A high-pressure single-crystal-diffraction experimental system at 4W2 beamline of BSRF

An experimental system has been developed at beamline 4W2 of the Beijing Synchrotron Radiation Facility to perform high-pressure single-crystal diffraction. The design and operation of this system are reported together with a recent result to illustrate its performance.

Accepted 28 February 2017

Fresnel zone plate with apodized aperture for hard X-ray Gaussian beam optics

A modified Fresnel zone plate has been developed to realise Gaussian beam optics in the hard X-ray region. Optical properties have been evaluated using X-ray microbeam optics.

Accepted 9 February 2017

Nanofabrication and characterization of a grating-based condenser for uniform illumination with hard X-rays

An X-ray condenser based on gratings has been successfully fabricated and its optical character measured.

Accepted 6 February 2017

Radiography registration for mosaic tomography

A hybrid method to stitch X-ray computed tomography datasets is proposed and the feasibility to apply the scheme in a synchrotron tomography beamline with micrometre resolution is shown.
Journal logoIUCrData
IUCrData


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