forthcoming articles

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

Accepted 11 February 2021

Synchrotron total-scattering data applicable to dual-space structural analysis

Synchrotron X-ray scattering data with high Q resolution, Q range and dynamic range are collected using the OHGI detector system, and excellent correspondence is achieved in structural refinements of the data in reciprocal and direct space.

Accepted 3 February 2021

Structural insights into protein folding, stability and activity using in vivo perdeuteration of hen egg-white lysozyme

Accepted 18 January 2021

Supramolecular structures of NiII and CuII with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions

This work shows the importance of counterintuitive ultra long distances, intramolecular preagostic attractive C—H⋯Ni/Cu and C—H⋯O, C—H⋯H—C contacts and a bunch of other extremely strong non-classic mainly London dispersion driven intermolecular interactions involving C—H bonds: C—H⋯X (X = H—C, N, O, π) in the crystal structures of the NiII and CuII based complexes fabricated from the sterically crowding cyclo­hexyl-containing Schiff base dyes. Photophysical properties of the reported complexes are also discussed.

Accepted 13 January 2021

Structural and functional analysis of the Klebsiella pneumoniae MazEF toxin–antitoxin system

The first crystal structure of a type II toxin–antitoxin complex structure of K. pneumoniae at 2.3 Å resolution is presented. Mutational experiments and cell-growth assays confirm Arg28 and Thr51 as critical residues for MazF ribonuclease activity.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A

Accepted 11 February 2021

New perspectives in macromolecular powder diffraction using single-photon-counting strip detectors: high-resolution structure of the pharmaceutical peptide octreotide

Accepted 9 February 2021

A new electron diffraction approach for structure refinement applied to Ca3Mn2O7

Accepted 31 January 2021

Crystal symmetry for incommensurate helical and cycloidal modulations

A classification of the symmetry of magnetic modulations is presented. Helical magnetic ordering is possible only in magnetic superspace groups with proper rotations only, i.e. from classes 1, 2, 222, 4, 422, 3, 32, 6 and 622. Cycloidal modulations are possible in groups from crystal classes 1, 2, m and mm2.

Accepted 28 January 2021

X-ray dynamical diffraction Talbot effect behind a crystal in free space

The dynamical diffraction Talbot effect behind a crystal in free space is considered. The theoretical predictions of the effect are confirmed by numerical calculations.

Accepted 7 December 2020

Symmetry relations in wurtzite nitrides and oxide nitrides and the curious case of Pmc21

Binary and multinary nitrides in a wurtzitic arrangement are very interesting semiconductor materials. The group–subgroup relationship between the different structural types is established.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B

Accepted 15 February 2021

Crystal structure, hydrogen bonds and thermal transformations of super­protonic conductor Cs6(SO4)3(H3PO4)4

Single crystals of Cs6(SO4)3(H3PO4)4 were studied by neutron diffraction methods, optical polarization microscopy, scanning electron microscopy and energy-dispersive X-ray spectroscopy. The crystal structure, including hydrogen-bond networks, and transformations with changes in temperature are reported in com­parison with Cs com­pounds having relatively similar com­positions.

Accepted 13 February 2021

Novel aluminophosphate Na6[Al3P5O20] with the original microporous crystal structure established in the study of a pseudomerohedric microtwin

Microporous sodium aluminophosphate, Na6[Al3P5O20], with a new type of structure, is described as being built of octahedral rods arranged in two perpendicular directions.

Accepted 9 February 2021

Synthesis, crystal growth, characterization and DFT investigation of nonlinear optically active cuminaldehyde derivative hydrazone

Accepted 2 February 2021

Crystal structure and enantiomeric layer disorder of a copper(I) nitrate π-coordination compound

A new type of structure disorder has been found in the π-coordination compound and local structure modelling based on X-ray diffuse scattering data was performed.

Accepted 2 February 2021

Structure, sequence of `Goldilocks zone'[?] phase transitions and ferroelasticity in C3H5N2Al(SO4)2·6H2O single crystal

Precise analysis of the structure and the phase transitions of an aluminium aqua complex salt is presented.

Accepted 11 January 2021

Crystal chemistry of lamprophyllite-group minerals from the Murun alkaline complex (Russia) and pegmatites of Rocky Boy and Gordon Butte (USA): single crystal X-ray diffraction and Raman spectroscopy study

Specific features of crystal chemistry of lamprophyllite-related minerals are discussed, using the available literature data and the results of original single-crystal X-ray diffraction and Raman spectroscopic study of several samples from the Murun alkaline complex (Russia) and Rocky Boy and Gordon Butte pegmatites (USA).

Accepted 10 January 2021

AB-stacked nanosheet-based hexagonal boron nitride

Accepted 8 January 2021

Polymorphs of phenazine hexa­cyano­ferrate(II) hydrate: supramolecular isomerism in a 2D hydrogen-bonded network

The crystal structures of two polymorphs of a phenazine hexa­cyano­ferrate salt/cocrystal are presented. The polymorphs are remarkably similar, both comprising two-dimensional hydrogen-bonded networks built from the same supramolecular units.

Accepted 19 December 2020

Looking at local classical and quantum forces in stable crystals using multipole-model refined electron densities and orbital-free DFT approximations

By cleverly combining concepts and tools from different disciplines and by making use of the X-ray derived electron density, the balance of quantum and electrostatic local forces acting on electrons in stable crystals can now be analysed. This is illustrated for diamond and the NaCl crystal, in terms of a topological analysis of the scalar potentials associated to these forces.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D

Accepted 27 February 2021

PCA is limited to low-resolution analysis in CryoEM

Accepted 24 February 2021

Crystal structures of UDP-N-acetylmuramic acid l-alanine ligase (MurC) from Mycobacterium bovis with and without UDP-N-acetylglucosamine

MbMurC binds UNAG, MurA's substrate, and its complex crystal structure was determined.

Accepted 23 February 2021

Coma-corrected rapid single-particle cryo-EM data collection on the cryoARM300

Accepted 17 February 2021

Cryo-EM of kinesin-binding protein: challenges and opportunities from protein-surface interactions

Sample preparation is a major limiting factor in cryo-electron microscopy (cryo-EM), particularly for small macromolecules under 100 kDa. Here we detail our experiences preparing KBP (72 kDa) and KBP-kinesin motor domain (110 kDa) samples for cryo-EM and in particular some of the challenges and opportunities arising from surface interactions on the cryo-EM grid.

Accepted 17 February 2021

Structural and functional studies of SAV1707 from Staphylococcus aureus elucidate the distinct metal-dependent activity with a crucial residue for catalysis

Crystal structures of SAV1707apo and SAV1707cAMP-bound, UPF0173 metal-dependent hydrolase family from Staphylococcus aureus were determined at 2.05 Å and 1.55 Å resolutions providing functional and structural insights into the catalytic mechanism of SAV1707.

Accepted 16 February 2021

Identification of Mg2+ ions next to nucleotides in cryo-EM maps using electrostatic potential maps

Cryo-EM can produce maps with resolutions so high that fine structural details can be discerned. Using calculated electrostatic potential maps we show that it is possible to identify Mg2+ ions bound to nucleotide bases at which no charge compensation occurs, in contrast to Mg2+-bound phosphate groups in the ribosomal RNA.

Accepted 15 February 2021

Using RELION software within the Scipion framework

An overview of the Scipion plugin for the Relion software package is presented and various capabilities of image processing within the Scipion framework are discussed.

Accepted 15 February 2021

Integrated sample handling and mounting system for fixed-target serial synchrotron crystallography

A highly flexible, integrated system for preparing samples for serial synchrotron crystallography at room and cryogenic temperatures is described and evaluated. The system is compatible with existing infrastructure for high-throughput crystallography at synchrotrons and addresses major issues in maximizing data quantity and quality from large numbers of small crystals.

Accepted 14 February 2021

Control of strains in subgrains of protein crystals by introduction of grown-in dislocations

We demonstrated that there is a large amount of local strain in subgrains of protein crystals even though the overall crystal quality is rather high, as evidenced by the clear equal-thickness fringes in X-ray topography. By controlling the local strains in subgrains, one could improve the resistance of subgrains of protein crystals to radiation damage, enabling the collection of XRD data sets with high diffractivity.

Accepted 12 February 2021

Protein identification from electron cryomicroscopy maps by automated model-building and side-chain matching

A procedure for identification of a protein in a map from electron cryomicroscopy based on automated model-building and sequence assignment is presented.

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

Accepted 24 February 2021

Synthesis and crystal structure of allyl 7-(di­ethyl­amino)-2-oxo-2H-chromene-3-carboxyl­ate

The crystal structure of the title compound, C17H19NO4, consists of nearly planar mol­ecules that are linked by inter­molecular C—H⋯O hydrogen bonding into chains along the b-axis direction.

Accepted 23 February 2021

Crystal structures of 1-(4-chloro­phen­yl)-4-(4-methyl­phen­yl)-2,5-dioxo-1,2,5,6,7,8-hexa­hydro­quinoline-3-carb­oxy­lic acid and 4-(4-meth­oxy­phen­yl)-1-(4-methyl­phen­yl)-2,5-dioxo-1,2,5,6,7,8-hexa­hydro­quinoline-3-carbo­nitrile

The asymmetric units of compounds I and II both consist of two independent mol­ecules. In the crystal of I, mol­ecules are linked through N—H⋯O hydrogen bonds, forming inversion dimers with [R_{2}^{2}](8) ring motifs and with their mol­ecular planes parallel to (020). C—H⋯O inter­actions connect the dimers, forming a three-dimensional network. In the crystal of II, mol­ecules are linked by C—H⋯N, C—H⋯O and C—H⋯π inter­actions, resulting in a three-dimensional network.

Accepted 20 February 2021

Synthesis and structure of a complex of copper(I) with L-cysteine and chloride ions containing Cu12S6 nanoclusters

A cluster containing copper(I), L-cysteine and chloride ions was synthesized and characterized by X-ray diffraction and FTIR spectroscopy.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F

Accepted 25 February 2021

Crystal structure of the nonclassical cadherin-17 N-terminus and implications for its adhesive binding mechanism

Cadherin 17, a 7D-cadherin, has N-terminal extracellular cadherin (EC) repeats similar to those of classical cadherins but with several key differences that are relevant to its biological function. The structure presented here demonstrates that cadherin 17 is incapable of forming the EC1 tryptophan-mediated strand-swap conformation that classical cadherins use to adhere cells together.

Accepted 24 February 2021

Structural analysis of the Sulfolobus solfataricus TF55β chaperonin by cryo-electron microscopy

The isolated complex and filamentous forms of the TF55β chaperonin from the thermophilic archaeon S. solfataricus are reported. The structures of nucleotide-bound complexes of TF55β obtained at 3.6–4.2 Å resolution using cryo-EM reveal an open conformation.

Accepted 21 February 2021

Crystal structure of human CRM1, covalently modified by 2-mercapto­ethanol on Cys528, in complex with RanGTP

The covalent modification of human CRM1 by 2-mercaptoethanol interferes with the characterization of cysteine-dependent inhibitor compounds.

Accepted 19 February 2021

Crystal structures of anthranilate phosphoribosyltransferase from Saccharomyces cerevisiae

Structural comparison of the apo form of S. cerevisiae anthranilate phosphoribosyltransferase with structures of its complexes with PRPP or the substrate analogue 4-fluoroanthranilate provide structural insights into substrate binding.
Journal logoJournal of Applied Crystallography Journal of Applied

Accepted 10 February 2021

2D real space visualization of d-values in polycrystalline bulk materials of different hardness

A new imaging method visualizing differences of d-values in the same sample has been applied to the bulk steel materials. Some crystal grains are visible, and the strains caused by the Vickers mark are also quantitatively visualized.

Accepted 8 February 2021

The effect of polydispersity, shape fluctuations and curvature on small unilamellar vesicle small-angle X-ray scattering curves

It is a challenge to distinguish the effect of shape fluctuations and size polydispersity on experimental SAXS scattering curves of SUVs. Here it is shown that both effects have distinguishable spectral patterns, and an efficient simulation tool is presented for simulating and analysing experimental data. The importance of curvature-induced electron-density profile asymmetry for estimating the vesicle size from SAXS scattering curves is also demonstrated.

Accepted 7 February 2021

Automated reconstruction of parent austenite phase based on optimum orientation relationship

This work introduces a new approach aiming to improve the current state-of-the-art in prior austenite phase reconstruction in steels.

Accepted 6 February 2021

ipyChord: a package for evaluating small-angle X-ray scattering data of fiber symmetry

This work presents an open-source Python-based module for calculating the chord distribution function from the small-angle X-ray scattering pattern of polymer materials with fiber symmetry.

Accepted 2 February 2021

Crystal orientation and detector distance effects on resolving pseudosymmetry by electron backscatter diffraction

The effects of crystal orientation and detector distance on the ability to resolve pseudosymmetry using new intensity-based indexing methods of electron backscatter diffraction are studied. These results quantitatively demonstrate that certain orientations are significantly easier to correctly index and illustrate the clear benefit of shorter detector distances.

Accepted 31 January 2021

Small-angle neutron scattering measurements of mixtures of hydrogenous and deuterated n-tetra­decane

Small-angle neutron scattering (SANS) of mixtures of hydrogenous and deuterated n-tetradecane, a typical linear n-alkane, can be used to determine the molecular structure of the molecules, in the same way as mixtures of isotopically labeled polymers.

Accepted 30 January 2021

In situ X-ray diffraction investigation of electric-field-induced switching in a hybrid improper ferroelectric

This article reports the first in situ diffraction result collected under applied electric field on a hybrid improper ferroelectric which shows a subtle yet robust preference for a switching mechanism that proceeds via an unwinding of the octahedral rotation mode.

Accepted 29 January 2021

Mitigating background caused by extraneous scattering in small-angle neutron scattering instrument design

Measurements and methods of mitigation for small-angle neutron scattering instrument background caused by extraneous scattering from surfaces are presented.

Accepted 25 January 2021

Tomographic X-ray scattering based on invariant reconstruction – analysis of the 3D nanostructure of bovine bone

Accepted 23 January 2021

Removal of spurious data in Bragg coherent diffraction imaging: an algorithm for automated data preprocessing

An algorithm for automated identification and removal of spurious data from Bragg coherent diffraction imaging data is presented. This algorithm provides a drastic improvement in the efficiency of data processing by replacing the slow process of manually identifying and deleting spurious data.

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

Accepted 23 February 2021

I22: SAXS/WAXS beamline at Diamond Light Source - an overview of 10 years operation

Beamline I22, a versatile SAXS/WAXS beamline at Diamond Light Source is presented, along with an overview of 10 years operation of the beamline.

Accepted 19 February 2021

Spatial-frequency features of radiation produced by a stepwise tapered undulator

Accepted 17 February 2021

Ring Artifact Reduction via Multiscale Nonlocal Collaborative Filtering of Spatially Correlated Noise

We model streak noise in sinogram domain as correlated noise, which we attenuate by the Block-Matching and 3-D (BM3D) filtering algorithm applied across multiple scales. The proposed procedure is fully automatic and attenuates streak noise and the corresponding ring artifacts without creating major distortions common to other streak removal algorithms.

Accepted 14 February 2021

Temperature-gradient analyzers for non-resonant inelastic X-ray scattering

Temperature-gradient analyzers for medium, 25–32 meV, resolution non-resonant inelastic X-ray scattering are fabricated and evaluated.

Accepted 14 February 2021

Generalized reverse projection method for grating-based phase tomography

A generalized reverse projection method has been established analytically for grating-based phase tomography with non-uniform reference. The method combines the advantages of the high efficiency of the reverse projection method and the universal applicability of the phase-stepping method.

Accepted 12 February 2021

The new X-ray absorption fine-structure beamline with sub-second time resolution at the Taiwan Photon Source

Accepted 11 February 2021

Calculating absorption dose when X-ray irradiation modifies material qu­antity and chemistry

A general method for calculating the dose absorbed in X-ray irradiation of a material when the irradiation changes the physical properties of the material is presented. The method considers cases where X-ray irradiation alters the chemical structure, the amount of material in the irradiated area, the linear absorption coefficient and the density of the material.

Accepted 9 February 2021

A refraction correction for buried interfaces applied to in situ grazing incidence X-ray diffraction studies on Pd electrodes

This work has developed a refraction correction for grazing incidence X-ray diffraction which can be applied to buried interfaces, including liquid–solid interfaces, allowing for a more quantitative extraction of d-spacing values.

Accepted 9 February 2021

Staircase array of inclined refractive multi-lenses for large field of view pixel super-resolution scanning transmission hard X-ray microscopy

Journal logoIUCrData

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