forthcoming articles

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

IUCrJ
Accepted 13 December 2017

Protein crystal lattices are dynamic assemblies: the role of conformational entropy in the protein condensed phase

New insight of the nature of the protein crystal lattices is proposed.

Accepted 9 December 2017

Active-site solvent replenishment observed during human carbonic anhydrase II catalysis

Ultrahigh-resolution crystallographic structures of human carbonic anhydrase II (hCA II) cryocooled under CO2 pressures of 7.0 and 2.5 atm are presented. The structures reveal new intermediate solvent states of hCA II that provide crystallographic snapshots during restoration of the proton-transfer water network in the active site.

Accepted 6 December 2017

Crystal structure of peroxiredoxin 3 from Vibrio vulnificus and its implications for scavenging peroxides and nitric oxide

The crystal structure of a bacterial 1-Cys peroxiredoxin has been solved, revealing an oligomeric interface.

Accepted 27 November 2017

Resolution extension by image summing in serial femtosecond crystallography of two-dimensional membrane-protein crystals

The resolution limit of serial diffraction from two-dimensional crystals at a free-electron laser was extended to the detector edge (4 Å) by exploiting the large redundancy of the data set.

Accepted 18 November 2017

Local-scale structures across the morphotropic phase boundary in PbZr1−xTixO3

Using neutron total scattering and pair distribution function analysis, this work discusses how the complex local structure in lead zirconate titanate affects the long-range average structure across the morphotropic phase boundary, and its influence on the unique piezoelectric properties.

Accepted 9 November 2017

Determination of atomic vacancies in InAs/GaSb strained-layer superlattices by atomic strain

Atomic vacancies in complex crystals can be determined by atomic-resolution strain mapping at picometre precision using scanning transmission electron microscopy. The method is applied to InAs/GaSb superlattices.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A
FOUNDATIONS AND ADVANCES

Accepted 19 October 2017

Multislice imaging of integrated circuits by precession X-ray ptychography


Accepted 16 October 2017

A one-step mechanism for new twinning modes in magnesium and titanium alloys: obliquity correction of a (58°, a + 2b) prototype stretch twin

A geometric model of {11{\overline 2}2} and {11{\overline 2}6} twinning modes in magnesium and titanium alloys is proposed.

Accepted 14 October 2017

The limit of application of the Scherrer equation

Study of the limit of applicability of the Scherrer equation has found it is approximately 11.9% of the extinction length and has a maximum value because of absorption.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 7 December 2017

Bond-length distributions for ions bonded to oxygen: results for the non-metals and discussion of lone-pair stereoactivity and the polymerization of PO4

Bond-length distributions are examined for three configurations of the H+ ion, sixteen configurations of the group 14–16 non-metal ions and seven configurations of the group 17 ions bonded to oxygen. Lone-pair stereoactivity for ions bonded to O2− is discussed, as well as the polymerization of the PO4 group.

Accepted 5 December 2017

Bond-length distributions for ions bonded to oxygen: results for the lanthanides and actinides and discussion of the f-block contraction

Bond-length distributions have been examined for 84 configurations of the lanthanide ions and 22 configurations of the actinide ions bonded to oxygen. The lanthanide contraction for the trivalent lanthanide ions bonded to O2− is shown to vary as a function of coordination number and to diminish in scale with increasing coordination number.

Accepted 5 December 2017

Bond-length distributions for ions bonded to oxygen: metalloids and post-transition metals

Bond-length distributions are examined for 33 configurations of the metalloid ions and 56 configurations of the post-transition-metal ions bonded to oxygen. Lone-pair stereoactivity is discussed.

Accepted 4 December 2017

Using structural mimics for accessing and exploring structural landscapes of poorly soluble molecular solids

The concept of using a structural mimic for accessing and identifying the most important solid-state structural features in target molecules that are difficult to crystallize is explored.

Accepted 15 November 2017

The crystal structure of cesbronite, Cu3TeO4(OH)4: a novel sheet tellurate topology

The novel crystal structure of cesbronite has been determined. It is composed of corrugated sheets of edge-sharing CuO6 and (Cu0.5Te0.5)O6 octahedra and shows well defined ordering of Cu and Te.

Accepted 3 October 2017

Supramolecular heterosynthon assemblies of ortho-phenyl­enedi­amine with substituted aromatic carb­oxy­lic acids

Five crystal structures obtained from co-crystallization experiments of ortho-phenyl­enedi­amine with substituted aromatic acids (phthalic acid, salicylic acid, 4-hy­droxy­benzoic acid, 4-nitro­benzoic acid and 3,5-di­nitro­benzoic acid) are reported. The formation of heterosynthons between cation and anion in the five salts is discussed.

Accepted 12 September 2017

X-ray, dielectric, piezoelectric and optical analyses of a new nonlinear optical 8-hy­droxy­quinolinium hydrogen squarate crystal

The structure of a novel nonlinear optical 8-hydroxyquinolinium hydrogen squarate single crystal and the three-dimensional expansion of its supramolecular chain are reported. Hirshfeld surface analysis shows that the 8-hy­droxy­quinolinium cation and the hydrogen squarate mono-anion are connected through O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 12 December 2017

Electrostatic properties of the pyrimethamine–2,4-di­hydroxy­benzoic acid cocrystal in methanol studied using transferred electron-density parameters

The cocrystal structure of an anti­malarial drug is reported along with a study of the electrostatic properties on the basis of transferred multipolar parameters from an electron-density database.

Accepted 11 December 2017

Isoguaninium chloride structure

The structure of isoguaninium chloride displays two kinds of mol­ecular tapes parallel to (010) and (50\overline{4}). The tapes are formed by dimers of isoguaninium cations inter­acting with chloride anions.

Accepted 10 December 2017

Z/E-Isomerism of 3-[4-(di­methyl­amino)­phen­yl]-2-(2,4,6-tri­bromo­phen­yl)acrylo­nitrile: crystal structures and secondary inter­molecular inter­actions

The crystal structures of the energetically similar Z and E isomers of 3-[4-(di­methyl­amino)­phen­yl]-2-(2,4,6-tri­bromo­phen­yl)acrylo­nitrile differ in the nature of their strong inter­molecular nonbonding inter­actions, which are Br⋯N in the case of the Z isomer and Br⋯Br for the E isomer.

Accepted 8 December 2017

Temperature-induced polymorphism of salt cocrystal solvates of a pyridyl bis-urea macrocycle and naphthalene-1,5-di­sulfonic acid

Mol­ecular salts were formed by proton transfer from naphthalene-1,5-di­sulfonic acid to a pyridyl bis-urea macrocycle. Two DMSO-solvated salts displaying two distinct conformations of the macrocycle were obtained upon slow cooling of DMSO–aceto­nitrile solutions from two temperatures (363 and 393 K).
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 12 December 2017

PRISM-EM: template interface-based modelling of multi-protein complexes guided by cryo-electron microscopy density maps. Corrigendum

The article by Kuzu et al. [(2016), Acta Cryst. D72, 1137–1148] is corrected.

Accepted 12 December 2017

Crystal structure of the outer membrane protein OmpU from Vibrio cholerae at 2.2 Å resolution


Accepted 8 December 2017

ARCIMBOLDO on coiled coils

The ARCIMBOLDO method to phase through location of small fragments combined with density modification and autotracing is particularly suited for helical structures but coiled coils remain challenging. Features designed for solving coiled coils at resolutions up to 3 Å were tested on a pool of 150 structures.

Accepted 5 December 2017

The importance of the helical structure of a MamC-derived magnetite-interacting peptide for its function in magnetite formation

A structural change in a MamC-derived magnetite-binding peptide causes defects in its function during in vitro magnetite synthesis. Structural characterizations were conducted using X-ray crystallography and SAXS, while ITC and in vitro iron precipitation were used for functional studies.

Accepted 30 November 2017

DIALS: implementation and evaluation of a new integration package

A new X-ray diffraction diffraction data-analysis package is presented with a description of the algorithms and examples of application to biological and chemical crystallography.

Accepted 28 November 2017

Structure of Rubisco from Arabidopsis thaliana in complex with 2-carboxyarabinitol-1,5-bis­phosphate

The first crystal structure of Rubisco from A. thaliana is described and is compared with all other form I Rubisco crystal structures. This new structure is used to discuss the catalytic differences that could be conferred by alternative Rubisco small-subunit isoforms, and the potential benefit of differential expression of such isoforms on photosynthetic carbon assimilation in land plants.

Accepted 20 November 2017

Where is crystallography going?

Macromolecular crystallography has provided results that underpin much biological discovery and there is still scope for further development; however, a revolution in electron imaging now means that it can also routinely provide detailed atomic-level descriptions. This article attempts to tease out where crystallography is going and consider what its place might be in the new landscape.

Accepted 17 October 2017

An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features

Experimental phasing of macromolecular crystals is described and explained, with the emphasis on its implementation in the programs SHELXC, SHELXD and SHELXE, which are also used in a number of macromolecular structure-solution pipelines.

Accepted 9 October 2017

Distributed computing for macromolecular crystallography

The paper describes recent CCP4 initiatives and projects aimed at bringing software and data services which utilize distributed computational resources to users.

Accepted 6 October 2017

Substructure determination using phase-retrieval techniques

The relaxed averaged alternating reflections (RAAR) phase-retrieval method has been applied to crystallography for the first time and has been shown to outperform charge flipping in anomalous substructure determination.

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

Accepted 14 December 2017

Crystal structure of ethyl 2-cyano-2-(1,3-di­thian-2-yl­idene)acetate

In the title compound, ethyl 2-cyano-2-(1,3-di­thian-2-yl­idene)acetate, the six-membered 1,3-di­thiane ring has a twist-boat conformation. In the crystal, the mol­ecule stack in layers up the a axis; there are no significant inter­molecular inter­actions present.

Accepted 14 December 2017

Hydrogen bonds and π–π inter­actions in two new crystalline phases of methyl­ene blue

Two unprecedented solid phases of methyl­ene blue (MB+), viz. 3,7-bis­(di­methyl­amino)­pheno­thia­zin-5-ium chloride dihydrate and 3,7-bis­(di­methyl­amino)­pheno­thia­zin-5-ium bis­ulfite, have been obtained and structurally characterized. The effective absence of hydrogen-bond donors in the second compound has important consequences on the stacking geometry and supra­molecular inter­actions of the MB+ ions, which are analysed by Hirshfeld fingerprint plots.

Accepted 13 December 2017

An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxyl­ate mol­ecular salts

Hydrogen-bonded ladders typically encountered in ammonium carboxyl­ate salts did not form in the presence of a pyridine acceptor group.

Accepted 13 December 2017

Crystal structure of 5,15-bis­(4-methyl­phen­yl)-10,20-bis­(4-nitro­phen­yl)porphyrin nitro­benzene disolvate

The whole mol­ecule of the title porphyrin, which crystallized as a nitro­benzene disolvate, is generated by inversion symmetry. In the crystal, the porphyrin mol­ecules are linked by C—H⋯O hydrogen bonds, forming chains along [100]. The solvent mol­ecules are also linked by C—H⋯O hydrogen bonds, forming chains along [100]. Inter­digitation of the p-tolyl groups along the c axis creates rectangular channels in which the solvent mol­ecules are located.

Accepted 12 December 2017

Bis{μ-2,2′-[(3,4-di­thia­hexane-1,6-di­yl)bis­(nitrilo­methanylyl­idene)]bis­(4-bromo­phenolato)-κ4O,N,N′,O′}dicopper(II)

The crystal structure of a novel binuclear copper(II) complex with a dianionic Schiff base derived from 5-bromo­salicylic aldehyde and cyste­amine prepared by direct synthesis is reported.

Accepted 12 December 2017

Crystal structure of 2,3-dimeth­oxy-N-(4-nitro­phen­yl)benzamide

In the crystal, inter­molecular weak C—H⋯O hydrogen bonds link the mol­ecules into the supra­molecular chains propagating along the a axis.

Accepted 12 December 2017

Crystal structure and Hirshfeld surface analysis of aqua­bis­(nicotinamide-κN)bis­(4-sulfamoylbenzoato-κO1)copper(II)

The CuII cation, located on a twofold rotation axis, is coordinated by two 4-sulfamoylbenzoate anions, two nicotinamide (NA) mol­ecules and one water mol­ecule in a slightly distorted square-pyramidal geometry.

Accepted 7 December 2017

Assembly of ZnII and CdII coordination polymers with different dimensionalities based on the semi-flexible 3-(1H-benzimidazol-2-yl)propanoic acid ligand

Two unprecedented two-dimensional and one-dimensional ZnII and CdII complexes based on a semi-flexible ligand have been structurally identified.

Accepted 5 December 2017

Crystal structure of the η4-ketimine titanium complex (di­phenyl­amido-κN){3-methyl-6-[(4-methyl­phen­yl)(phenyl­aza­nid­yl)methyl­idene]cyclo­hexa-2,4-dien-1-yl-κ2N,C1}(η5-penta­methyl­cyclo­penta­dien­yl)titanium(IV)

The mol­ecular structure of the titanium(IV) half-sandwich title complex comprises one penta­methyl­cyclo­penta­dienyl ligand, one di­phenyl­amido ligand and one η4-bound ketimine ligand, leading to a three-legged piano-stool geometry.

Accepted 17 November 2017

An exploration of O—H⋯O and C—H⋯π inter­actions in a long-chain-ester-substituted phenyl­phenol: methyl 10-[4-(4-hydroxyphenyl)phen­oxy]decanoate

The superstructure of 4-(9-methyl­oxycarbonyl­non­yloxy)phenyl­phenol is dominated by O—H⋯O and C—H⋯O hydrogen-bonding and C—H⋯π inter­actions. Hirshfeld surface, fingerprint plot, inter­action energy and energy framework analyses were used to explore the nature and strength of the inter­molecular inter­actions.

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

Accepted 13 December 2017

Structure of the mouse acidic amino-acid de­carboxylase GADL1

The structure of the mouse glutamic acid decarboxylase-like protein 1 (GADL1) is described. The structure provides new insights into the function of GADL1 and related decarboxylases.

Accepted 12 December 2017

Protein Crystallography – Methods and Protocols

A review of the book Protein Crystallography – Methods and Protocols, edited by A. Wlodawer, Z. Dauter and M. Jaskolski.

Accepted 12 December 2017

Production, biophysical characterization and initial crystallization studies of the N- and C-terminal domains of DsbD, an essential enzyme in Neisseria meningitidis

The cloning, purification, biophysical characterization, crystallization and X-ray diffraction analysis of the two periplasmic domains of N. meningitidis DsbD, a disulfide reductase that is essential for the viability of this human pathogen, are reported.

Accepted 12 December 2017

Structural characterization of a novel monotreme-specific protein with antimicrobial activity from the milk of the platypus

The structure of an antimicrobial protein from platypus milk is described.
Journal logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 4 December 2017

Hindered nematic alignment of hematite spindles in poly N-iso­propylacrylamide hydrogels:a small-angle X-ray scattering and rheology study

Nematic order parameters and orientational distribution functions of anisotropic, magnetic hematite particles suspended in water and embedded in different poly N-isopropylacrylamide hydrogels are determined by means of small angle X-ray scattering. Due to particle-matrix interactions, the field-induced nematic alignment of the particles is progressively hindered with increasing elasticity of the polymer network.

Accepted 28 November 2017

EBSD-assisted Laue microdiffraction for microstrain analysis

An EBSD [electron backscatter diffraction] -assisted X-ray Laue microdiffraction (μLaue) method has been developed to determine local strain in materials with complex microstructures. The method uses EBSD data on crystal orientation as starting information for a μLaue pattern indexing procedure with template matching. The final determination of strain from the analysis of a μLaue pattern composed of a large number of intricate and closely located peaks becomes possible in an automatic way.

Accepted 27 November 2017

CONTIN XPCS: software for inverse transform analysis of X-ray photon correlation spectroscopy dynamics

This work describes the software package CONTIN XPCS for inverse transform analysis of X-ray photon correlation spectroscopy.

Accepted 27 November 2017

An optimized SEC-SAXS system enabling high X-ray dose for rapid SAXS assessment with correlated UV measurements for biomolecular structure analysis

Size exclusion chromatography (SEC) small-angle X-ray scattering (SAXS) is a powerful structural biology tool where the best outcomes are obtained through an optimized experimental approach. Optimization of SEC and integration of a sheath flow sample environment into the SAXS/WAXS beamline has greatly improved data quality and the ability to deal with difficult protein samples.

Accepted 22 November 2017

Grating-based holographic diffraction methods for X-rays and neutrons: phase object approximation and dynamical theory

This paper presents a comparison of grating-based holography using X-rays and neutrons and tests the validity of analysis methods based on a weak phase approximation.

Accepted 21 November 2017

Evaluation of nano- and mesoscale structural features in composite materials through hierarchical decomposition of the radial distribution function

A computationally efficient tool, based on the natural hierarchical structure present in composite materials containing crystalline and amorphous domains, is demonstrated to rapidly extract structural information without the need of high-performance computing resources.
Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 4 December 2017

Experimental study of EUV mirror radiation damage resistance under long-term free-electron laser exposures below the single-shot damage threshold

An experimental study of the durability of extreme UV optical coatings to a large number of free-electron laser pulses is reported.

Accepted 20 November 2017

MÖNCH detector enables fast and low dose free-propagation phase-contrast CT of in-situ mouse lungs

The high detective quantum efficiency of the novel charge-integrating hybrid detector MÖNCH enables in-situ mouse lung imaging at a pixel size of 25 µm in 10 s with an entrance dose lower than 70 mGy thereby enabling longitudinal in-vivo synchrotron free-propagation phase-contrast CT lung studies in mice.

Accepted 19 November 2017

Software for the Data Analysis of the Arrival-Timing Monitor at SACLA

A software package for the data analysis of the arrival-timing monitor at SACLA is presented.

Accepted 13 November 2017

An IAEA multi-technique X-ray spectrometry endstation at Elettra Sincrotrone Trieste: benchmarking results and interdisciplinary applications

A broad overview of the various analytical capabilities, intrinsic features and performance figures of the IAEA X-ray spectrometry endstation operated at the X-ray Fluorescence beamline of Elettra Sincrotrone Trieste is given, and different applications are demonstrated to familiarize the user community with the applicable intersdisciplinary research.

Accepted 10 November 2017

Effect of reflection and refraction on NEXAFS spectra measured in TEY mode

A study of the effect of reflection and refraction processes on the evolution of the total-electron-yield spectrum over a wide range of incidence angles including grazing angles is reported.

Accepted 9 November 2017

Focusing X-ray free-electron laser pulses using Kirkpatrick–Baez mirrors at the NCI hutch of the PAL-XFEL

Microfocusing of hard X-ray free-electron laser pulses using Kirkpatrick–Baez mirrors at the nano-crystallography and coherent imaging hutch of the Pohang Accelerator Laboratory X-ray Free-Electron Laser facility is reported.

Accepted 7 November 2017

Damage thresholds for blaze diffraction gratings and grazing incidence optics at X-ray free-electron laser

The damage threshold of diffraction gratings and X-ray coatings have been studied using X-ray FEL radiation.

Accepted 1 November 2017

Separation of superimposed images with subpixel shift

This paper proposes a separation method for images composed of the superposition of a steady background and several foreground patterns with different subpixel motions. Application to the correction of X-ray radiographs allows moving particles that pollute the reconstruction to be erased.

Accepted 27 October 2017

Fast X-ray reflectivity measurements using an X-ray pixel area detector at the DiffAbs beamline, Synchrotron SOLEIL

A method for rapid measurement of X-ray reflectivity using an area detector and a monochromatic X-ray beam, combined with a continuous data acquisition mode during the angular movements of the sample and detector, is described.

Accepted 26 October 2017

Gratings for synchrotron and FEL beamlines: a project for the manufacture of ultra-precise gratings at Helmholtz Zentrum Berlin

Establishing a facility for the production of gratings for synchrotron and free-electron laser applications is reported.

more ...
Journal logoIUCrData
IUCrData

Accepted 13 December 2017

1-[5-Methyl-1-(4-methyl­phen­yl)-1H-1,2,3-triazol-4-yl]ethanone

In the title triazole derivative, the p-tolyl ring is twisted away from the mean plane (r.m.s. deviation = 0.044 Å) of the rest of the mol­ecule by 50.84 (6)°.

Accepted 12 December 2017

{(Hydrogen 2,2′,2′′-boranetri­yl)tris­[6-tert-butyl-4-methyl­pyridazine-3(2H)-thione]-κ3H,S,S′}(tri­phenyl­phosphane-κP)copper(I) chloro­form disolvate

The metal complex is composed of a central copper(I) atom, distorted tetra­hedrally coordinated by two of the three pyridazine-3-thione rings and the H atom of the scorpionate ligand and a tri­phenyl­phosphane ligand.

Accepted 12 December 2017

Poly[bis­(tri­methyl­ammonium) [hexa-μ-cyanido-cadmium(II)dicopper(I)]]

The title compound, which shows intense luminescence, consists of the three-dimensional coordination polymer [CdIICuI2(CN)6]n2− and (CH3)3NH+ ions.

Accepted 11 December 2017

4-Methyl­anilinium tri­chloro­acetate

The asymmetric unit of the title mol­ecular salt contains two cations and two anions. In the crystal, N—H⋯O hydrogen bonds link the components into [100] chains incorporating R_{2}^{3}(10) loops and weak π–π stacking is also observed.

Accepted 8 December 2017

trans-Chlorido­tetra­kis­(4-methyl­pyridine-κN)(nitrosyl-κN)ruthenium(II) bis­(hexa­fluorido­phosphate) acetone 0.75-solvate

The title compound comprises four ligands of 4-picoline in equatorial position around the central atom. Overall, the complex features an octa­hedral geometry around the Ru centre, with the chloro ligand trans to the nitrosyl.


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