forthcoming articles

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

IUCrJ
Accepted 8 February 2016

Cracks observed to propagate discontinuously on the millisecond timescale

Ultra-fast diffraction and phase contrast imaging experiments on crack propagation in silicon, reported in the current issue of IUCrJ, are reviewed in the light of our present knowledge and its industrial importance.

Accepted 14 January 2016

Use of a miniature diamond-anvil cell in high-pressure single-crystal neutron Laue diffraction

High-pressure single-crystal neutron Laue diffraction yields data suitable for fully anisotropic structure refinement, allowing joint X-ray and neutron studies of exactly the same sample. Remarkably, data completeness is similar to ambient-pressure measurements, despite the presence of pressure cell.

Accepted 11 January 2016

Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides

The first report of a ternary cocrystal acetazolamide–nicotinamide–pyridone (1:1:1) for sulfonamide drug with amide coformers.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A
FOUNDATIONS AND ADVANCES

Accepted 15 January 2016

On the possibility of using X-ray Compton scattering to study magnetoelectrical properties of crystals

The possibility of using X-ray Compton scattering to reveal antisymmetric components of the electron momentum density, as a fingerprint of magnetoelectric sample properties, is investigated experimentally and theoretically by studying the polar ferromagnet GaFeO3.

Accepted 23 December 2015

Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. I. Theory


Accepted 21 December 2015

Monoclinic sphere packings. I. Invariant, univariant, and bivariant lattice complexes

All homogeneous sphere packings were derived that refer to the invariant, univariant and bivariant lattice complexes with monoclinic symmetry.

Accepted 14 December 2015

Analysis of multicrystal pump–probe data sets. II. Scaling of ratio data sets

The crucial need for scaling of multicrystal data sets and for the correction of the light-induced response anisotropy inside a data set in time-resolved pump–probe crystallography is discussed. An application of methods developed is presented.

Accepted 30 November 2015

Topological features in crystal structures: a quotient graph assisted analysis of underlying nets and their embeddings

Algebraic and surgery techniques are applied to labelled quotient graphs of crystal structures to perform ring analysis and structural decomposition into subperiodic blocks.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 28 December 2015

Melilite-like modulation and temperature-dependent evolution in the framework structure of K2Sc[Si2O6]F

This paper describes the crystal structure of synthetic K2Sc[Si2O6]F in superspace group P42/mnm(α,α,0)000s(−α,α,0)0000 with modulation wavevectors q1 = 0.2982 (4)(a* + b*) and q2 = 0.2982 (4)(−a* + b*). The structure is a mixed octahedral–tetrahedral framework composed of ScO4F2 octahedra, Si4O12 rings and K in variable coordination.

Accepted 25 December 2015

A novel polytype – the stacking fault based γ-MoO3 nanobelts

γ-MoO3 nanobelts were prepared by hydrothermal synthesis. The novel polytype crystal structure and morphology of the belts were studied by synchrotron radiation powder diffraction, scanning electron microscopy, transmission electron microscopy and selected area electron diffraction. Their nm dimensions, in particular in two crystallographic directions, have a profound influence on electrochemical properties during cycling as the cathode material in Li-coin cells. The crystal structure for the γ-MoO3 nanobelts differs significantly from that of bulk α-MoO3. The question of whether the disorder structure type of γ-MoO3 nanobelts is the main reason for the increased charge capacity of MoO3 nanobelts from 200 for bulk materials up to 340 mAh g−1 for nanobelt remains open.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 21 January 2016

An unusual bis-heteroscorpionate complex with anomalous ligands: [tris­(3,4-di­bromo-5-phenyl­pyrazol­yl)hydro­borato][hydro­tris­(3-neo­pentyl­pyrazol­yl)borato]nickel(II)

Two atypical tris­pyrazolylborate ligands were selected to make a heteroscorpionate complex in order to showcase the flexibility of steric and electronic effects easily afforded by this class of facial tridentate ligands.

Accepted 10 December 2015

Comparison of thallium(I) complexes with mesityl-substituted tris­(pyrazolyl)hydroborate ligands, [Tl{HB(3-Ms-5-Mepz)3}] and [Tl{HB(3-Ms-5-Mepz)2(3-Me-5-Mspz)}]

The structures of thallium(I) complexes with two different mesityl-substituted ligands, i.e. tris(3-mesityl-5-methylpyrazol-1-yl)hydroborate and bis(3-mesityl-5-methylpyrazol-1-yl)(3-methyl-5-mesitylpyrazol-1-yl)hydroborate, are compared. The shape of the former thallium(I) complex can be considered as a vase and the latter as a baseball glove.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 8 February 2016

A pipeline for structure determination of in vivo-grown crystals using in cellulo diffraction

A more streamlined pipeline for structure determination is described that applies in cellulo X-ray diffraction analysis to crystal-containing cells isolated by flow cytometry. Application of this pipeline to in vivo crystals of the recombinant CPV1 polyhedrin shows that in cellulo analysis is more efficient; compatible with experimental phasing; and does not compromise the quality of the final model.

Accepted 4 February 2016

Diffraction geometry refinement in the DIALS framework

A comprehensive description of methods used within the DIALS\xspace framework for diffraction geometry refinement using predicted reflection centroids is given. Examples of the advanced features of the software are provided.

Accepted 2 February 2016

Phase improvement via Phantom Derivative techniques: ancils that are related with the target structure

Ancil structures correlated with the target structures are used to improve phases via the Phantom Derivative approach.

Accepted 28 January 2016

T-to-R switch of muscle FBPase involves fundamental changes of secondary and quaternary structure

When crystallized in the absence of the allosteric inhibitor AMP, human muscle FBPase has a totally unexpected quaternary structure of its active R form, with the two dimers of the homotetrameric molecule in perpendicular orientation, in stark contrast to the coplanar arrangement of the closely related liver isozyme. The T-to-R switch of the muscle enzyme also involves a highly unusual α→β refolding of the N terminus.

Accepted 25 January 2016

New conformations of linear polyubiquitin chains by crystallographic and solution-scattering studies expand the conformational space of polyubiquitin

A new crystal structure of linear Ub2 reveals a more compact conformation than the previously known conformations. Solution conformations of linear Ub2, Ub3 and Ub4 were probed by small-angle X-ray scattering, revealing that linear Ub3 predominantly adopts compact conformations while linear Ub2 and Ub4 adopt extended conformation. The results provide a full view of the conformational diversity of linear polyubiquitins.

Accepted 25 January 2016

Transmission electron microscopy for the evaluation and optimization of crystal growth

In this communication, we demonstrate the potential of transmission electron microscopy to assist in the process of generating well diffracting crystals for conventional crystallography, as well as free electron laser and micro-electron diffraction applications.

Accepted 23 January 2016

Microcrystal delivery by pulsed liquid droplet for serial femtosecond crystallography

A liquid-droplet injector delivers microcrystals of lysozyme in a pulse-by-pulse manner for conducting serial femtosecond crystallography with an X-ray free-electron laser. The structure was determined at a resolution of 2.3 Å with low sample consumption.

Accepted 22 January 2016

Grappling with anisotropic data, pseudo-merohedral twinning and pseudo-translational noncrystallographic symmetry: a case study involving pyruvate kinase

A clear narrative of complex structure determination, including crystallographic problems of pseudo-merohedral twinning, pseudo-translational symmetry and data anisotropy, is provided. This manuscript provides a description of how these issues encountered during the structural determination of E. coli type 1 pyruvate kinase to 2.28 Å resolution were overcome.

Accepted 19 January 2016

Tackling the crystallographic structure determination of the COP9 signalosome

The low-resolution structure determination of the COP9 signalosome, a large multi-protein complex, from crystals affected by rotational pseudo-symmetry and twinning is detailed.

Accepted 19 January 2016

Novel mode of inhibition by D-tagatose 6-phosphate through a Heyns rearrangement in the active site of transaldolase B variants

Variants of the C—C bond-forming enzymes transaldolase B and D-fructose-6-phosphate aldolase A are irreversibly inhibited by D-tagatose-6-phosphate. A novel structure of a covalently bound ring sugar at the active-site lysine residue of the transaldolase B F178Y variant is revealed.

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

Accepted 10 February 2016

Crystal structure of ethyl 2-[2-(4-methyl­benzo­yl)-5-p-tolyl-1H-imidazol-1-yl]acetate

The crystal structure of ethyl 2-[2-(4-methyl­benzo­yl)-5-p-tolyl-1H-imidazol-1-yl]acetate is stabilized by inter­molecular C—H⋯N and C—H⋯O inter­actions.

Accepted 10 February 2016

Crystal structure of (+)-methyl (E)-3-[(2S,4S,5R)-2-amino-5-hy­droxy­methyl-2-tri­chloro­methyl-1,3-dioxolan-4-yl]-2-methyl­prop-2-enoate

In the title compound, intra­molecular hydrogen bonding between the hy­droxy and amino groups forms an S(7) graph-set motif. In the crystal, an inter­molecular O—H⋯O hydrogen bond connects mol­ecules into a dimer. The dimers are further linked into a sheet structure.

Accepted 10 February 2016

Crystal structure of 2-[(3aS,6R)-3,3,6-tri­methyl-3,3a,4,5,6,7-hexa­hydro-2H-indazol-2-yl]thia­zol-4(5H)-one

The absolute structure of the title compound was determined from the synthetic pathway and by resonant scattering. The compound is a new thia­zolidin-4-one derivative, prepared from (R)-thio­semicarbazone pulegone, and was isolated on crystallization from ethanol as the pure (3aS,6R)-diastereisomer.

Accepted 10 February 2016

Crystal structures of four chiral imine-substituted thio­phene derivatives

Thio­phenes substituted in position 2 and 5 by chiral imine groups display non-crystallographic or crystallographic twofold symmetry.

Accepted 8 February 2016

Crystal structure of 1,2-bis­((benzyl­sulfan­yl){2-[1-(2-hy­droxy­phen­yl)ethyl­idene]hydrazin-1-yl­idene}meth­yl)disulfane

The title mol­ecule consists of two Schiff base moieties, namely two S-benzyl-β-N-(2-hy­droxy­phenyl­ethyl­idene)di­thio­carbazate groups, connected through an S—S single bond. The two moieties are twisted with a dihedral angle of 87.88 (4)° between the S2C=N planes.

Accepted 4 February 2016

Crystal structure of fac-tricarbon­yl(cyclo­hexyl isocyanide-κC)(quinoline-2-carboxyl­ato-κ2N,O)rhenium(I)

The ReI atom in the mol­ecule of the title compound has a distorted C4NO coordination sphere defined by three carbonyl ligands, one chelating quinaldate anion and one isocyanide ligand. As a result of the trans effect of the isocyanide derivative, one Re—CO bond is elongated.

Accepted 3 February 2016

N-(2-Acetamido-2-de­oxy-β-D-gluco­pyranos­yl)-N-(3-azido­prop­yl)-O-methyl­hydroxyl­amine

The structure determination of an oxyamine glycoside confirmed that it was obtained in the ring-closed β-pyran­ose configuration with a 4C1 conformation. The mol­ecules are bound by O—H⋯O(OH) hydrogen bonds, notably in a zigzag C(2) chain along the short b (screw) axis, supplemented with an R_{2}^{2}(12) OHO(carbon­yl) link along the a axis and other C(2) links.

Accepted 2 February 2016

Crystal structure of bis­(2-methyl-1H-imidazol-3-ium) di­hydroxidobis(oxalato-κ2O1,O2)stannate(IV) monohydrate

The SnIV atom in the anion of the title compound is six-coordinated by two OH groups and four O atoms from two chelating oxalate ligands. Several N—H⋯O and O—H⋯O hydrogen bonds involving the stannate dianions, the cations and the water mol­ecules result into a three-dimensional network structure.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F
STRUCTURAL BIOLOGY COMMUNICATIONS

Accepted 5 February 2016

Crystal structure of FhuD at 1.6 Å resolution: a ferrichrome-binding protein from the animal and human pathogen Staphylococcus pseudintermedius

The crystal structure of the FhuD protein from S. pseudintermedius was determined at 1.6 Å resolution. The structure displays a canonical class III solute-binding protein fold in a closed conformation, revealing a ligand-binding site suitable for the accommodation of siderophore ligands, here occupied by a polyethylene glycol molecule.

Accepted 4 February 2016

Crystal structure of histone-like protein from Streptococcus mutans refined to 1.9 Å resolution

Streptococcal histone-like proteins (HLPs) are essential for bacterial survival. Here, the structure of S. mutans HLP was determined at 1.9 Å resolution.

Accepted 3 February 2016

Crystal structure of recombinant tyrosinase-binding protein MtaL at 1.35 Å resolution

The crystal structure of MtaL shows that conformational changes are needed for binding to mushroom tyrosinase and reveals a putative carbohydrate-binding site that may be associated with glycoreceptor activity.

Accepted 2 February 2016

Cloning, expression, purification, crystallization and X-ray crystallographic analysis of recombinant human C1ORF123 protein

Recombinant C1ORF123 protein from H. sapiens was overexpressed, purified to homogeneity and crystallized. Diffraction data were collected for X-ray crystallographic analysis.

Accepted 31 January 2016

Purification, crystallization and initial crystallographic analysis of the α-catenin homologue HMP-1 from Caenorhabditis elegans

The purification, crystallization and initial X-ray crystallographic studies of the N-terminal and M domains of the α-catenin homologue HMP-1 from C. elegans are described.

Accepted 29 January 2016

Crystallization and X-ray diffraction analysis of the CH domain of the cotton kinesin GhKCH2

The cloning, expression, purification and crystallization of the CH domain of the plant-specific kinesin GhKCH2 is reported.

Accepted 29 January 2016

Neutron diffraction analysis of Pseudomonas aeruginosa peptidyl-tRNA hydrolase 1

The crystallization of perdeuterated P. aeruginosa peptidyl-tRNA hydrolase 1 and initial neutron diffraction data collection are reported.

Accepted 26 January 2016

Structural investigation of the thymidine phosphorylase from Salmonella typhimurium in the unliganded state and its complexes with thymidine and uridine

Structures of thymidine phosphorylase from S. typhimurium were determined in the unliganded state and in complexes with thymidine and uridine. The structural origins of the substrate specificity were found.

Accepted 25 January 2016

Crystal structure of human GDF11

The structure of human growth differentiation factor 11 (GDF11) determined to a resolution of 1.50 Å reveals subtle conformational differences when compared with the previously determined structure of human myostatin (GDF8) while maintaining a highly similar quaternary architecture.

Accepted 25 January 2016

Structure of a truncated form of leucine zipper II of JIP3 reveals an unexpected antiparallel coiled-coil arrangement

The crystal structure of an N-terminally truncated form of leucine zipper II (LZII) of JIP3 alone shows an unexpected antiparallel arrangement. This study draws attention to the fact that LZII of JIP3/JIP4 is a versatile structural motif, modifications of which can impact partner recognition and thus biological functions.

more ...
Journal logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 22 January 2016

Twin Structures in CuO Nanowires

The twin structures in CuO NWs were systematically investigated by combining electron microscopy experiments and crystallographic calculation.

Accepted 20 January 2016

Interlaced X-ray diffraction computed tomography

A new data collection strategy for X­-ray diffraction computed tomography (XRD-CT) experiments is presented that allows, post experiment, choice between temporal and spatial resolution.

Accepted 19 January 2016

High-temperature Raman spectroscopy of Cs2O–B2O3–MoO3 system for CsB3O5 crystal growth

Raman spectroscopy at high temperature has been applied to study in situ the microstructure of the solution in a Cs2O–B2O3–MoO3 growth system. The Raman spectra near the interface show that in the boundary an isomerization reaction from three- to four-coordinated boron occurred.

Accepted 19 January 2016

Thermo-physical properties of nonlinear optical crystal K3B6O10Br

Thermo-physical properties of K3B6O10Br crystal along principal directions were systematically presented, which are of importance for its practical application at high average power laser output.

Accepted 15 January 2016

Orientation relationship of eutectoid FeAl and FeAl2

The orientation relationship and interface plane of eutectoid FeAl and FeAl2 lamellae are investigated in detail and a crystallographic model is proposed.

Accepted 14 January 2016

Laue lens to focus an X-ray beam for radiation therapy

A design study is presented of a Laue lens as an optics to be used in combination with an X-ray tube to produce a convergent beam for radiotherapy application. The use of convergent beams may result in a high precision of the dose delivery. To demonstrate the effectiveness of the proposed system, a custom-made Monte Carlo simulation code and the GAMOS code have been used.

Accepted 13 January 2016

The Stanford Automated Mounter: pushing the limits of sample exchange at the SSRL macromolecular crystallography beamlines

The Structural Molecular Biology (SMB) group at SSRL has upgraded its crystal mounting robot (SAM) to enable a pin exchange time of approximately 25 s during automated screening of samples.

Accepted 12 January 2016

EDP2XRD: a computer program for converting electron diffraction patterns into X-ray diffraction patterns

A computer program for microscopy and microanalysis was developed to convert electron diffraction patterns (rings) of multiple crystalline materials into X-ray diffraction patterns for extensive analysis with X-ray diffraction software tools.

Accepted 11 January 2016

Boron carbide composite apertures for small-angle neutron scattering made by three-dimensional printing

Apertures for small-angle neutron scattering experiments and other precision components can be prepared with boron carbide/polymer composites by three-dimensional printing. Use of a 10B-enriched material gives a low level of background scattering.

Accepted 9 January 2016

A comparison of X-ray stress measurement methods based on the fundamental equation

A comparison of X-ray stress measurement methods is made, based on the unified fundamental equation. From the estimation of errors, the generalized cosα method can achieve good accuracy in triaxial stress measurement with three frames.

more ...
Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 29 January 2016

The high-field magnet endstation for X-ray magnetic dichroism experiments at ESRF soft X-ray beamline ID32

The high-field magnet endstation for X-ray magnetic dichroism experiments at the ESRF soft X-ray beamline ID32 is presented.

Accepted 27 January 2016

Compound refractive lenses as prefocusing optics for X-ray FEL radiation

A prefocusing compound refractive lens was implemented for the Matter under Extreme Conditions Instrument at the Linac Coherent Light Source. A significant improvement in the beamline transmission was calculated and observed at 5 keV.

Accepted 21 January 2016

Observation of scissors modes in solid state systems with a SQUID


Accepted 21 January 2016

Analysis and control of the photon beam position at PLS-II


Accepted 21 January 2016

Novel micro-reactor flow cell for investigation of model catalysts using in situ grazing-incidence X-ray scattering

The design and performance of a novel micro-reactor in situ flow cell permitting investigation of model catalysts with grazing-incidence small- and wide-angle X-ray scattering is presented.

Accepted 19 January 2016

FDMX: extended X-ray absorption fine structure calculations using the finite difference method


Accepted 19 January 2016

Temperature-dependent EXAFS study of the local structure and lattice dynamics in cubic Y2O3

The evolution of the local atomic structure of cubic yttria is followed upon temperature increase using Y K-edge X-ray absorption fine structure analysis, complemented with advanced modelling approaches (classical molecular dynamics, reverse Monte Carlo and evolutionary algorithm methods).

Accepted 14 January 2016

Protein crystallography beamline (PX-BL21) at Indus-2 synchrotron

The design and development of the protein crystallography beamline (PX-BL21) at Indus-2 is described, along with some recent results.

Accepted 14 January 2016

The LUCIA beamline at SOLEIL

A review of the improvements made to the LUCIA beamline after it was moved from SLS to SOLEIL is given. Emphasis is given to the new multilayer grating monochromator which extends the energy domain down to around 500 eV.

Accepted 13 January 2016

Rapid in situ X-ray position stabilization via extremum seeking feedback

A novel extremum seeking feedback method for stabilizing the X-ray beam position at the sample is demonstrated. This method uses existing oscillations that are already present in the beam.

more ...
Journal logoIUCrData
IUCrData

Accepted 10 February 2016

4,4′-(1,2-Di­aza­niumyl­ethane-1,2-di­yl)dibenzoate trihydrate

The mol­ecule is a double zwitterion with two of the carb­oxy­lic acid H atoms transferred to the two N atoms. Inter­molecular N—H⋯O and O—H⋯O hydrogen bond involving the ammonium groups, the carboxyl­ate groups and the water mol­ecules are observed.

Accepted 6 February 2016

Bis[(acetato-κO)(imidazolidine-2-thione-κS)bis­(triphenyl­phosphane-κP)silver(I)] di-μ-imidazolidine-2-thione-κ4S:S-bis­[(imidazolidine-2-thione-κS)bis­(triphenyl­phosphane-κP)silver(I)] di­acetate aceto­nitrile disolvate tetra­hydrate

The title compound consists of a mononuclear complex, a discrete binuclear complex, acetate anions, aceto­nitrile solvent mol­ecules and water mol­ecules. The mononuclear complex is linked to water mol­ecules through O—H⋯O and N—H⋯O hydrogen bonds, forming a chain along [100]. The binuclear complex mol­ecules are connected to acetate anions and water mol­ecules via O—H⋯O, N—H⋯O and O—H⋯S hydrogen bonds also along [100].

Accepted 6 February 2016

N,N,N′,N′,N′′-Penta­methyl-N′′-[2-(tri­methyl­aza­nium­yl)eth­yl]guanidinium bis­(tetra­phenyl­borate) acetone monosolvate

In the solvated title compound, the C—N bonds in the CN3 units of both dications show partial double-bond character and one positive charge is delocalized. The second positive charge is localized in the tri­methyl­ammonium groups. The crystal structure is stabilized by C—H⋯O and C—H⋯π inter­actions.

Accepted 3 January 2016

4-Bromo-1H-indole-2,3-dione

The crystal structure of 4-bromo-1H-indole-2,3-dione is reported. In the crystal, N—H⋯O, Br⋯O and π–π inter­actions are present.


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