forthcoming articles

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

Accepted 29 May 2020

A Self-Supervised Workflow for Particle Picking in Cryo-EM

A self-supervised workflow uses 2D class average to progressively train a convolutional neural network for automated particle picking in Cryo-EM.

Accepted 22 May 2020

Crystal structure and interaction studies of human DHTKD1 provide insight into a mitochondrial megacomplex in lysine catabolism

Through interaction studies, the crystal structure of human DHTKD1 allows insight into a mitochondrial megacomplex in lysine catabolism. This creates the starting framework for developing DHTKD1 modulators to probe the intricate mitochondrial energy metabolism..

Accepted 20 May 2020

1.8 Å resolution structure of β-galactosidase with a 200 kV CryoARM electron microscope

Accepted 4 May 2020

Assessing Jeol CryoARM300 for high-throughput automated single-particle cryo-EM in a multiuser environment

This paper presents a detailed assessment of the performance of the CryoARM300 electron microscope in a multiuser cryo-EM facility setting. It is shown that the microscope can be used for reliable automated data collection. The strengths and weaknesses of the hardware are discussed.

Accepted 3 May 2020

Structural basis of self-assembling in the lipid-binding domain of mycobacterial polar growth factor Wag31

The crystal structure of the N-terminal membrane anchoring domain of mycobacterial DivIVA/Wag31 reveals a filament-compatible `dimer-of-dimer' assembly state. The result suggests that, in addition to lipid binding, the N-terminal Wag31 can participate in self-assembling to form filamentous structures.

Accepted 30 April 2020

A simple model for vacancy order and disorder in defective half-Heusler systems

Defective half-Heuslers, X1−xYZ, with different degrees of short and long-range vacancy order can be explained using a simple model. In this model, the vacancies avoid being nearest or next-nearest neighbors. The model reproduces previously observed diffuse electron-diffraction data. The findings suggest a method for further improving thermoelectric efficiency of these materials.

Accepted 29 April 2020

Bond-length distributions for ions bonded to oxygen: results for the transition metals and qu­antification of the factors underlying bond-length variation in inorganic solids

Bond-length distributions are examined for transition metals bonded to O2−. Causal mechanisms underlying bond-length variation in inorganic solids are resolved, and the extent to which these mechanisms individually result in bond-length variation is quantified for transition metals with anomalous bond-length distributions.

Accepted 29 April 2020

Paired refinement under the control of PAIREF

Application of the PAIREF program providing automation of paired refinement is demonstrated on seven data sets. The results prove that the inclusion of high-resolution data beyond the conventional criteria can lead to more accurate structure models.

Accepted 24 April 2020

Structural definition of polyspecific compensatory ligand recognition by P-glycoprotein

Polyspecific ligand recognition by P-glycoprotein includes compensatory mechanisms in the form of ligand-binding shifts when ligand-interacting residues are challenged by mutagenesis. Point mutations of ligand-interacting phenylalanine residues to alanines resulted in binding shifts of an environmental pollutant, yet its inhibitory function on ATPase activity was preserved.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A

Accepted 26 May 2020

Multiplicity-weighted Euler's formula for symmetrically arranged space-filling polyhedra

For many tested cases of identical space-filling polyhedra, such as the space-group-specific asymmetric units or Dirichlet domains, the numbers of their faces (Fn), edges (En) and vertices (Vn), in each case normalized by division by the multiplicity of their (potentially special) symmetry position, fulfill a modified Euler's formula Fn-En+Vn=1.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B

Accepted 27 May 2020

Polyoxometalate clusters in minerals: review and complexity analysis

The article reviews current progress in the investigations of polyoxometalate clusters in minerals.

Accepted 20 May 2020

Low temperature martensite relaxation in Co-Ni-Ga shape memory alloy monocrystal revealed using in situ cooling transmission electron microscopy and low rate calorimetry

Co49Ni21Ga30 magnetic shape memory monocrystal was studied using in situ imaging and low temperature calorimetry. Both methods confirmed the occurrence of local reconstruction of the crystal lattice at temperatures below 190 K.

Accepted 13 May 2020

New cubic cluster phases in the Mg-Ni-Ga system

The crystal structures of two new Mg9Ni6Ga14 and Mg3Ni2Ga phases were determined using X-ray diffraction and chemical compositions were confirmed by EPMA. The main common feature for both phases, besides being of cubic symmetry (Fd-3 m), is that they form three-shell clusters which close packed in crystal space.

Accepted 8 May 2020

Crystal forms and phase transformation of 1,5-pentanedi­amine-terephthalate: a bio-based nylon 5T monomer

Two hydrates of PDA-TPA crystal structures are determined and analysed, and crystal form (I) shows favourable stability. The phase transition between forms (I) and (II) depends strongly on the temperature and water activity, and the larger the value of water activity is, the higher is the transition temperature.

Accepted 5 May 2020

Variations of quantum electronic pressure under the external compression in crystals with halogen bonds assembled in Cl3, Br3, I3-synthons

Changes in quantum electronic pressure in crystals under external compression reveal spatial areas of relatively higher compressibility. The halogen bonds assembled in Hal3-synthons create the `stiff framework' in hexahalo­benzene crystals.

Accepted 20 April 2020

New insights about the structural properties of κ-(BEDT-TTF)2Ag2(CN)3 spin liquid

The first accurate study of the room-temperature and 100 K structures of one of the first organic spin liquids, κ-(BEDT-TTF)2Ag2(CN)3, is presented.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C

Accepted 27 May 2020

Fourfold alkyl wrapping of a copper(II) por­phy­rin thwarts macrocycle π–π stacking in a com­pact supra­molecular package

In the structure of {10,20-bis­[2,6-bis­(oct­yloxy)phen­yl]-5,15-di­bromo­porphinato}copper(II), the appended oct­yloxy groups project over both faces of the por­phy­rin in a self-wrapped assembly.

Accepted 19 May 2020

Tracking the dissolution–recrystallization structural transformation (DRST) of copper(II) com­plexes: a combined crystallographic, mass spectrometric and DFT study

Methanol- and temperature-induced dissolution–recrystallization structural transformation (DRST) was observed among two novel CuII com­plexes. This is first time that the combination of X-ray crystallography, mass spectrometry and density functional theory (DFT) theoretical calculations has been used to describe the fragmentation and recombination of a mononuclear CuII com­plex at 60 °C in methanol to obtain a binuclear copper(II) com­plex.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D

Accepted 20 May 2020

A new modulated crystal structure of the ANS complex of St John's wort Hyp-1 protein with 36 protein molecules in the asymmetric unit of the supercell

When crystallized in complex with the fluorescent dye 8-anilinonaphthalene-1-sulfonate (ANS) in the presence of melatonin, Hyp-1, a pathogenesis-related class 10 protein from Hypericum perforatum, produced tetartohedrally twinned C2 crystals with commensurate structure modulation, which was interpreted as a ninefold expansion of the unit cell in the c direction. The asymmetric unit of this supercell contains 36 protein molecules (differently populated by 156 ANS ligands) arranged into columns by a combination of ninefold translational noncrystallographic symmetry and pseudotetragonal rotational NCS.

Accepted 15 May 2020

Targeting the innate immune receptor TLR8 using small-molecule agents

The innate immune receptor TLR8 can be positively or negatively regulated by small chemical ligands. Structural views of agonist- and antagonist-bound forms provided the mechanisms underlying agonism and antagonism.

Accepted 11 May 2020

Making a difference in multi-data-set crystallography: simple and deterministic data-scaling/selection methods

Fast and deterministic methods, based on multi-dimensional scaling and weighted ΔCC1/2, to reject non-isomorphous data sets in multi-data-set crystallography are described, and their successful application to several difficult projects where phasing is based on weak anomalous signal is reported.
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E

Accepted 29 May 2020

Crystal structure and Hirshfeld surface analysis of one-dimensional copper(II) coordination polymer incorporating succinate and tetra­methyl­ethylene­diamine ligands

The title compound, {[Cu(succ)(tmeda)]·4H2O}n, consists of one-dimensional polymeric chains in which the central metal atom is coordinated in a distorted square-planar geometry by one oxygen atom each from two succ ligands and two TMEDA ligand nitro­gen atoms.

Accepted 28 May 2020

Crystal structure, Hirshfeld surface analysis and computational study of a rhodamine B–salicyl­aldehyde Schiff base derivative

The mol­ecular structure of the title compound comprises two parts, xanthene and iso­indole, sharing a central quaternary carbon atom. Both the xanthene and iso­indole moieties are nearly planar and are almost perpendicular.

Accepted 28 May 2020

Crystal structure of N,N-diiso­propyl-4-methyl­benzene­sulfonamide

The synthesis and crystal structure of a diisopropyl-substituted p-tolunesulfonamide is discussed. This structure features C—H⋯O hydrogen bonds (both intra- and inter­molecular) and inter­molecular C—H⋯π inter­actions.

Accepted 27 May 2020

Crystal structures of [(μ2-L1)di­bromidodicopper(II)] dibromide and poly[[(μ2-L1)di­iodido­dicopper(I)]-di-μ-iodido-dicopper(I)], where L1 is 2,5,8,11,14,17-hexa­thia-[9.9](2,6,3,5)-pyrazino­phane

The reaction of the hexa­thia­pyrazino­phane ligand, 2,5,8,11,14,17-hexa­thia-[9.9](2,6,3,5)-pyrazino­phane, with copper(II) dibromide lead to the formation of a binuclear complex. Reaction with copper(I) iodide also gave a binuclear complex, which is bridged by a Cu2I2 unit to form a two-dimensional coordination polymer.

Accepted 26 May 2020

Synthesis and crystal structure of [Zn6Br4(C9H18NO)4(OH)4]·2C3H6O2

The complete mol­ecule of the hexa­metallic title complex, namely, tetra­bromido­tetra-μ-hydroxido-hexa­kis­[μ-2-methyl-3-(pyrrolidin-1-yl)propan-2-olato]hexa­zinc(II) acetone disolvate, is generated by a crystallographic centre of symmetry. Two of the unique zinc atoms adopt distorted ZnO2NBr tetra­hedral coordination geometries and the other adopts a ZnO3N tetra­hedral arrangement. Both unique alkoxide ligands are N,O-chelating and both hydroxide ions are μ2 bridging.

Accepted 25 May 2020

Crystal structure and Hirshfeld surface analysis of 1-(2-fluoro­phen­yl)-1H-tetra­zole-5(4H)-thione

In the crystal, mol­ecules are linked by pairs of N—H⋯S hydrogen bonds, forming inversion dimers with an R_{2}^{2}(8) ring motif. The dimers are linked by the offset face-to-face π–π stacking inter­actions.

Accepted 25 May 2020

The crystal structures, Hirshfeld surface analyses and energy frameworks of two hexa­thia­pyrazino­phane regioisomers; 2,5,8,11,14,17-hexa­thia-[9.9](2,6,3,5)-pyrazino­phane and 2,5,8,11,14,17-hexa­thia-[9.9](2,5,3,6)-pyrazino­phane

The title hexa­thia­pyrazino­phanes are regioisomers, having a central tetra-2,3,5,6-methyl­ene­pyrazine unit with two –S—CH2—CH2—S—CH2—CH2—S– chains linking the methyl­ene C atoms at positions 2 and 6 and 3 and 5 in the m-bis regioisomer, but linking the methyl­ene C atoms at positions 2 and 5 and 3 and 6 in the p-bis regioisomer.

Accepted 22 May 2020

Crystal structures of three platinacyclic complexes bearing iso­propyl eugenoxyacetate and pyridine derivatives

Three new platinum(II) complexes bearing an isopropyl eugenoxyacetate and pyridine derivatives have been synthesized and further characterized by single-crystal X-ray diffraction.

Accepted 22 May 2020

Crystal structure of (1,4-di­phenyl-4H-1,2,4-triazol-3-yl)phenyl­amine di­fluoro­phosphate, and a survey of the di­fluoro­phosphate anion (PO2F2)

The title compound represents the di­fluoro­phosphate salt of Nitron, an analytical reagent used for gravimetrical analysis of nitrate ions. An analysis of the bond–length distribution and average bond lengths in PO2F2 tetra­hedra is given.

Accepted 1 April 2020

Comparison of two MnIVMnIV-bis-μ-oxo complexes, {[MnIV{N4(6-Me-DPEN)}]2(μ-O)2}2+ and {[MnIV{N4(6-Me-DPPN)}]2(μ-O)2}2+

The addition of tert-butyl hydro­peroxide (tBuOOH) to two MnII complexes, differing by a small synthetic alteration from an ethyl to a propyl linker in the ligand scaffold, results in the formation of the high-valent bis-oxo complexes, {[MnIV{N4(6-Me-DPEN)}]2(μ-O)2}2+ (1) and {[MnIV{N4(6-Me-DPPN)}]2(μ-O)2}2+ (2).

more ...
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F

Accepted 31 May 2020

Novel carbohydrate-recognition mode of the invertebrate C-type lectin SPL-1 from Saxidomus purpuratus revealed by the GlcNAc-complex crystal in the presence of Ca2+

The crystal structure of the C-type lectin SPL-1 complexed with N-acetylglucosamine and Ca2+ reveals Ca2+-mediated enhancement of the carbohydrate-binding affinity of SPL-1, which can recognize specific carbohydrates without Ca2+ in a manner distinct from ordinary C-type lectins

Accepted 29 May 2020

Crystal structure of the SH3 domain of growth factor receptor-bound protein 2

The crystal structure of the N-terminal SH3 domain of growth factor receptor-bound protein 2 was solved at 2.3 Å resolution.
Journal logoJournal of Applied Crystallography Journal of Applied

Accepted 26 May 2020

In Situ Temperature Profile Measurements with High Energy X-rays as a Probe of Optical Floating Zone Crystal Growth Environment

A new synchrotron-compatible furnace for simulating the environment inside an optical floating zone furnace is described. It is shown that temperature profiles within heated rods can be determined from in situ synchrotron diffraction data, and that these measured profiles can be reproduced with a four-component heat transfer model.

Accepted 22 May 2020

Accepted 9 May 2020


Determination of a growth model of hematite crystals derived from magnetite-hematite phase transformation from a new orientation condition.

Accepted 8 May 2020

New approach to phason disorder for a decagonal quasicrystal: the moments' series expansion of the tiling's distribution function for AlCuRh

In this paper, we report the application of the moment series expansion of the characteristic function of the distribution associated with the geometric part of the structure factor to model the phason disorder in the structure refinement of decagonal quasicrystal AlCuRh. The major result is that combining a new approach to phasons with standard Gaussian Debye-Waller formula gives better refinement results and finer atomistic model of quasicrystals, based on the decagonal AlCuRh system.

Accepted 7 May 2020

Chirok: a post-refinement tool to analyse absolute structure

Chirok is a new tool for a post-refinement analysis of absolute structures. It is based on the fit of a statistical distribution of Parsons quotients with various peak functions.

Accepted 2 May 2020

Dark-field electron holography as a recording of crystal diffraction in real space: a comparative study with high-resolution X-ray diffraction for strain analysis of MOSFETs

A detailed theoretical and experimental comparison of dark-field electron holography (DFEH) and high-resolution X-ray diffraction (HRXRD) is performed. Both techniques are applied to measure elastic strain in an array of transistors and the role of the geometric phase is emphasized.

Accepted 1 May 2020

Dynamical X-ray diffraction imaging of voids in dislocation-free high-purity germanium single crystals

White beam X-ray topography has been performed to provide direct evidence of micro-voids in dislocation-free high-purity germanium single crystals. A general method is proposed to verify the presence of voids for any crystalline material of high structural perfection.

Accepted 1 May 2020

In situ monitoring of hydrothermal reactions by X-ray diffraction with Bragg–Brentano geometry

A feasibility study is carried out of an autoclave chamber for in situ X-ray diffraction experiments under hydrothermal conditions. Quartz dissolution and tobermorite formation are monitored on conventional laboratory X-ray diffractometers.

Accepted 30 April 2020

Crystallography of γ′-Fe4N formation in single-crystalline α-Fe whiskers

The crystallography and mechanism of the early stages of the formation of cubic primitive γ′-Fe4N in single-crystal α-Fe whiskers during gaseous nitriding were investigated by electron microscopy and electron backscatter diffraction. Thereby, the α–γ′ phase transformation could be observed under simplified conditions owing to the lack of geometric constraints for the transformation.

Accepted 20 April 2020

EDDIDAT: a graphical user interface for the analysis of energy-dispersive diffraction data

EDDIDAT is a program that provides a graphical user interface for the evaluation of energy-dispersive X-ray diffraction data with the focus on depth-resolved residual stress analysis.

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Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 22 May 2020

Genuine-field modeling of partially coherent X-ray imaging systems

A genuine representation of the cross-spectral density function is applied to model partially coherent wave propagation in X-ray imaging systems.

Accepted 21 May 2020

Large field-of-view scanning small angle X-ray scattering of mammalian cells

A fast scanning small angle X-ray scattering study of biological cells is presented that achieves higher throughput and requires lower dose than previous experiments.

Accepted 20 May 2020

Accurate contrast determination for X-ray speckle visibility spectroscopy

In this paper, a numerical model that can mimic closely the behavior of real X-ray detectors in the context of X-ray speckle visibility spectroscopy is described. Using this model, this work investigates the origin of discrepancies between commonly used photon locating algorithms and proposes a calibration routine to resolve the discrepancy.

Accepted 19 May 2020

Nanoscale element behavior in a continuum

Accepted 19 May 2020

Investigation of the third-order nonlinear dynamical X-ray diffraction based on a new exact solution

Abstract A new exact solution for the case of third-order nonlinear two-wave X-ray dynamical diffraction is obtained and the third-order nonlinear dynamical diffraction phenomenon is investigated. The solution is presented via Jacobi elliptic functions and takes into account as the intensity of the incident wave as well as the deviation from the Bragg exact orientation.

Accepted 15 May 2020

Design of an online spectrometer for the diagnosis of free-electron lasers

An online spectrometer with plane variable-line-spacing grating has been designed to monitor each single free-electron laser pulse, especially for the energy region from 800 to 1000 eV.

Accepted 7 May 2020

Characteristics and local structure of hafnia-silicate-zirconate ceramic nanomixtures

Accepted 27 April 2020

Robust framework and software implementation for fast speciation mapping

A formal framework and two software packages are provided for rapid mapping of speciation using synchrotron X-ray absorption spectroscopy.

Accepted 27 April 2020

Quantum states of an electromagnetic field interacting with a classical current and their applications to radiation problems

Quantum states of an electromagnetic field interacting with a classical current and their applications to radiation problems are studied.

Accepted 13 April 2020

A high-power, high-repetition-rate THz source for pump–probe experiments at Linac Coherent Light Source II

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