forthcoming articles

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

IUCrJ
Accepted 22 January 2021

Coherent crystal branches: tetragonal symmetry impact on 2D confined polymer nanostructure

The tetragonal crystal symmetry impact on the two-dimensional (2D) confined polymer nanostructure is demonstrated. Our research shows that this chain packing defect in the tetragonal cell can be controlled to develop along the rod long axis in 2D confinement.

Accepted 13 January 2021

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

We present the first crystal structure of a type II TA complex structure of K. pneumoniae at 2.3 Å resolution. Mutational experiments and cell growth assays confirm R28 and T51 as critical residues for MazF ribonuclease activity.

Accepted 10 January 2021

Whole pair distribution function modeling: the bridging of Bragg and Debye scattering theories

The whole pair distribution function modeling method is introduced to overcome the distinction between Bragg and Debye theories in analysis of powder scattering data. Models based on Bragg's law are used to facilitate the computation of a whole pair distribution function followed by solution of the Debye scattering equation.

Accepted 8 January 2021

Theoretical and experimental investigation of protein crystal nucleation in pores and crevices

Using a theoretical method which employs equilibration between the cohesive and destructive energies of a crystal, it is shown that protein layers of monomolecular thickness formed in pores can grow into macroscopic crystals. Experimental studies, stimulated from theoretical considerations, widen the palette of porous materials which can promote protein crystallization.

Accepted 7 January 2021

Structures of the germline-specific Deadhead and thioredoxin T proteins from Drosophila melanogaster reveal unique features among thioredoxins

The first structures of the Drosophila germline-specific thioredoxins Deadhead (Dhd) and thioredoxin T (TrxT), which present unusual properties with respect to canonical Trxs, are reported. Dhd is highly positively charged, which facilitates nonspecific DNA binding to promote chromatin remodeling. TrxT contains a C-terminal extension, which is mostly unstructured and highly flexible, that modulates the redox activity of the protein. These structures will facilitate the virtual screening of small-molecule ligands and protein partners.

Accepted 4 January 2021

Nitro­sonium nitrate (NO+NO3) structure solution using in situ single-crystal X-ray diffraction in a diamond anvil cell

The crystal structure of nitro­sonium nitrate (NO+NO3) is determined by synchrotron single-crystal X-ray diffraction at pressures of 7.0 and 37.0 GPa – resolving a long-standing controversy. Remarkably, the oxygen atom of the NO+ unit is determined to be positively charged, a rare occurrence when in the presence of a less-electronegative element.

Accepted 4 January 2021

The use of additives to regulate solute aggregation and direct conformational polymorph nucleation of pimelic acid

Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A
FOUNDATIONS AND ADVANCES

Accepted 6 January 2021

Isogonal piecewise linear embeddings of 1-periodic weaves and some related structures

Crystallographic descriptions of isogonal piecewise linear embeddings of 1-periodic weaves and links (chains) are presented. Many of these are interesting synthetic targets for reticular chemistry methods.

Accepted 22 December 2020

Multipole electron densities and structural parameters from synchrotron powder X-ray diffraction data obtained with a MYTHEN detector system (OHGI)

Multipole electron densities and structural parameters of inorganic and organic materials were evaluated on the basis of synchrotron powder X-ray diffraction data obtained with a MYTHEN detector system (OHGI).

Accepted 17 December 2020

Spin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO3 perovskite

The paper reports on a new crystallographic method to refine a spin-resolved atomic orbital model against X-ray and polarized neutron diffraction data. Radial extension of atomic orbitals, their orientations and populations are obtained for each atom in the YTiO3 perovskite crystal.

Accepted 12 December 2020

Arithmetic proof of the multiplicity-weighted Euler characteristic for symmetrically arranged space-filling polyhedra

A mathematical proof based on arithmetic argument is presented for the modified Euler characteristic χm = \sum_{i = 0}^N ( - 1 )^i \sum _{j = 1}^{n(i )} 1/m(ij )= 0 (where the first summation runs from 0-dimensional vertices to the N-dimensional cell or `interior'), applicable to symmetrically arranged space-filling polytopes in N-dimensional space, where the contribution of each jth i-dimensional element of the polytope is weighted by a factor inversely proportional to its multiplicity m(ij).

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
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 13 January 2021

Cementitious Materials Science. Theories and Applications. Edited by Lin Zongshou, Xing Weihong and Chen Wei. De Gruyter, 2019, XIII + 403 pp. Paperback. Price EUR 68.95. ISBN 978-3-11-057209-4


Accepted 13 January 2021

Structure-Property Relations of Molecular Shape and Orientation with Compression and Expansion of Xylitol Crystals

Anisotropic compression of high-density xylitol polymorph is inversely proportional to the molecular dimensions.

Accepted 13 January 2021

Polymorphism in Molecular Crystals. Second Edition


Accepted 9 January 2021

Crystal structure of zinc(II) complexes with β-hy­droxy­pyridine­carboxyl­ate ligands: examples for structural directing effects used in inorganic crystal engineering

Structural directing effects of four [O,O] donor hy­droxy­pyridine­carboxyl­ate derivatives have been investigated in the complexation with Zn(II) by single crystal X-ray diffraction. One octahedral and two trigonal by-piramidal mononuclear complexes, as well as a pyridino­lato bridged dimer with octahedral geometry, were detected.

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 7 January 2021

Size effect of the guest cation on the AlO4 framework in aluminate sodalite-type oxides M8[Al12O24](SO4)2 (M = Sr2+ and Ca2+) in the I43m phase

Synchrotron radiation powder diffraction measurements and probability density function analyses of aluminate sodalite-type oxides Sr8[Al12O24](SO4)2 and Ca8[Al12O24](SO4)2 were performed in the cubic phases. The rotation of AlO4 in a tetrahedral framework was discussed.

Accepted 23 December 2020

Synthesis, crystal structure and structure–property relations of strontium orthocarbonate, Sr2CO4


Accepted 22 December 2020

The crystal structure of Cu2GeSe3 and the structure-types of the I2-IV-VI3 family of semiconducting compounds

Contrary to what has previously been reported, the structure of Cu2GeSe3 is found to be monoclinic (Cc, No. 9) and not orthorhombic (Imm2, No. 44) due to distortions as expected from bond valence model considerations.

Accepted 11 December 2020

Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li6La3ZrTaO12: an in situ temperature-dependence investigation (2.5 ≤ T ≤ 873 K)


Accepted 11 December 2020

A half-salamo-based pyridine-containing ligand and its novel NiII com­plexes including different auxiliary ligands: syntheses, structures, fluorescence properties, DFT calculations and Hirshfeld surface analysis

Three novel multinuclear NiII com­plexes with a half-salamo-based pyridine-containing ligand have been synthesized and characterized by FT–IR, UV–Vis absorption spectroscopy, X-ray crystallography, Hirshfeld surface analysis and density functional theory (DFT) calculations.

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Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 20 January 2021

Structural characterization and theoretical calculations of the monohydrate of the 1:2 cocrystal salt formed from acriflavine and 3,5-di­nitro­benzoic acid

A monohydrate of the 1:2 cocrystal salt formed from acriflavine and 3,5-di­nitro­benzoic acid was synthesized and structurally characterized. Detailed analysis and theoretical calculations of the inter­molecular inter­actions occurring in the crystal, with an emphasis on inter­actions involving nitro groups, were carried out.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 24 January 2021

Vagabond: bond-based parametrisation reduces overfitting for refinement of proteins.

Reparametrising the positions and flexibility of protein models for refinement against diffraction data results in a substantial reduction in the number of parameters. This produces maps less affected by model bias, which allow the maps to more faithfully reflect the true crystal contents and reveal more biological information.

Accepted 21 January 2021

Crystal structures of adenylylated and unadenylylated PII protein GlnK from Corynebacterium glutamicum

The crystal structures of the adenylylated and unadenylylated PII protein GlnK from C. glutamicum indicate that adenylylation of Tyr51 in the T-loop does not interfere with the PII-typical conformational changes that occur in the T-loop upon effector binding. The T-loop adenylylation rather further expands the repertoire of mechanisms that enable PII function.

Accepted 13 January 2021

Structure of macrophage migration inhibitory factor in complex with methotrexate

Structure determination of MIF: MTX complex and FMO calculations quantified the interaction between MTX and MIF revealed what amino acids are effective in interaction of MTX and MIF.

Accepted 13 January 2021

The tetrameric structure of a novel haloalkane dehalogenase DpaA from Paraglaciecola agarilytica NO2

A novel type of haloalkane dehalogenase DpaA from Paraglaciecola agarilytica NO2 was successfully purified and crystallized. The DpaA model based on the crystallographic data reported here revealed the first example of a tetrameric structure in the haloalkane dehalogenase subfamily I.

Accepted 11 January 2021

Second distinct conformation of the phosphohistidine loop in succinyl-CoA synthetase

To discover a different conformation of the phosphohistidine loop in succinyl-CoA synthetase (SCS), GTP-specific SCS was co-crystallized with Mg2+-GDP and with Mg2+-GMPPNP and Mg2+-GMPPCP, which are nonhydrolysable analogues of Mg2+-GTP. In addition, phosphorylated GTP-specific SCS was co-crystallized with Mg2+-succinate and desulfo-CoA. The phosphohistidine loop was observed with the active-site histidine residue at the nucleotide-binding site, and a second succinate-binding site was revealed.

Accepted 5 January 2021

Structure and comparison of the motor domain of centromere-associated protein E

Crystallization and structure determination of the motor domain of centromere-associated protein E in complex with its inhibitor was performed. In the determined structure, endogenous ADP was observed in the nucleotide-binding site instead of the inhibitor.

Accepted 4 January 2021

Depth-of-field extension in optical imaging for rapid crystal screening

The addition of a single optical element enabled a 2.8-fold reduction of the data-acquisition time in crystal-screening processes based on optical imaging approaches.

Accepted 3 January 2021

Structural insights into the substrate-binding cleft of AlyF reveal the first long-chain alginate-binding mode

The structure of the alginate lyase AlyF in complex with the long alginate oligosaccharide G6 revealed the whole substrate-binding cleft and the role of three flexible loops involved in substrate binding. Accordingly, a `fishing-like' substrate-binding model was proposed for AlyF.

Accepted 31 December 2020

Detection of translational noncrystallographic symmetry in Patterson functions

Translational noncrystallographic symmetry (TNCS) was analysed using a curated database of 80 000 protein structures to inform an algorithm for the detection of TNCS order.

Accepted 20 December 2020

Crystal structure of fungal tannase from Aspergillus niger

The crystal structure of a fungal tannase reveals the key residues involved in catalysis and substrate binding for the first time.

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Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 22 January 2021

Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-tri­phenyl-1,2,7,8-tetra­hydro­iso­quinoline-4-carbo­nitrile

The supra­molecular structure of the compound is stabilized by a three-dimensional array of N—H⋯O and C—H⋯N hydrogen bonds and C—H⋯π inter­actions.

Accepted 22 January 2021

Synthesis and structure of 4-{(E)[(7-meth­oxy-1,3-benzodioxol-5-yl)methyl­idene]amino}-1,5-di­methyl-2-phenyl-2,3-di­hydro-1H-pyrazol-3-one

The reaction of 4-amino-1,5-dimethyl-2-phenyl-1,2-di­hydro­pyrazol-3-one with 4-meth­oxy­benzo[1,3]dioxole-5-carbaldehyde resulted in the title compound, which crystallizes in space group C2/c. Two solvent-accessible voids, each of 397 Å3, were found to be evident in the crystal structure.

Accepted 21 January 2021

Crystal structure of a 1,1-di­butyl-1H,3H-naphtho[1,8-cd][1,2,6]oxastannaborinin-3-ol

A novel oxastannaborininol, 1,1-dibutyl-1H,3H-naphtho­[1,8-cd][1,2,6]oxastannaborinin-3-ol, has been synthesized and crystallized. It is the first reported compound with a heterocycle containing an Sn–O–B unit.

Accepted 20 January 2021

Crystal structure of 1,2-bis­(4-fluoro­phen­yl)-1-hy­droxy-2,3,8-tri­meth­oxy­acenaphthene: formation of a five-membered intra­molecular O—H⋯O hydrogen-bonded ring

In the crystal of the title compound, the formation of an intra­molecular O–H⋯O hydrogen bond between the hy­droxy group and the meth­oxy group at the 1,2-positions of the acenaphthene ring core giving rise to a five-membered cyclic organization is observed. In the mol­ecular packing, a pair of non-classical C—H⋯O hydrogen bonds forms centrosymmetric dimeric structures.

Accepted 19 January 2021

Crystal structures of three copper(II)–2,2′-bi­pyridine (bpy) compounds, [Cu(bpy)2(H2O)][SiF6]·4H2O, [Cu(bpy)2(TaF6)2] and [Cu(bpy)3][TaF6]2 and a related coordination polymer, [Cu(bpy)(H2O)2SnF6]n

The crystal structures of three copper(II)-bi­pyridine–MF6 (M = Si, Ta, Sn) compounds and a related coordination polymer are reported.

Accepted 19 January 2021

Crystal structures of [Cu(phen)(H2O)3(MF6)]·H2O (M = Ti, Zr, Hf) and [Cu(phen)(H2O)2F]2[HfF6]·H2O

Crystal structures of three compounds with the formula [Cu(phen)(H2O)3(MF6)]·H2O (M = Ti, Zr, Hf) based on bimetallic Λ-shaped mol­ecules and a related salt with the formula [Cu(phen)(H2O)2F]2[HfF6]·H2O are reported.

Accepted 14 January 2021

Crystal structure of the RuPhos ligand

The solid-state structure of RuPhos (2-di­cyclo­hexyl­phosphanyl-2′,6′-diisopropoxybiphen­yl) is presented for the first time and discussed in detail. The phosphine cone angle is computed and compared to the cone angles of other phosphine ligands.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F
STRUCTURAL BIOLOGY COMMUNICATIONS

Accepted 21 January 2021

Structural insights into the intermolecular interaction of the adhesin SdrC in the pathogenicity of Staphylococcus aureus

S. aureus SdrC forms a unique dimer through homophilic interactions, and a sandwich-like clamp at the C-terminus is formed by the two monomers in the stabilized SdrC dimer. Comparison with other Sdr proteins led to the proposal of a model for the confomational change of SdrC upon ligand binding.
Journal logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 8 January 2021

Influence of surface relaxation on the contrast of threading edge dislocations in synchrotron X-ray topographs under the condition of g · b = 0 and g · b × l = 0

Surface relaxation contributes to the formation of residual contrast of threading edge dislocations in X-ray back reflection topographs under = 0 and × = 0 conditions.

Accepted 4 January 2021

Polo: An Open-Source Graphical User Interface for Crystallization Screening

A multi-platform open-source Python-based graphical user interface has been developed to provide access to automated classification and data management tools for biomolecular crystallization screening.

Accepted 20 December 2020

Facilitated crystal handling using a simple device for evaporation reduction in microtiter plates

A simple and low-cost device has been developed to minimize evaporation in microtiter plates for easy crystal handling and harvesting.

Accepted 18 December 2020

Bent Laue crystal anatomy: new insights into focusing and energy-dispersion properties

A new theoretical approach has been developed to provide an intuitive view of the focusing and energy-dispersion properties of bent Laue crystals.

Accepted 17 December 2020

crystIT: complexity and configurational entropy of crystal structures via information theory

Information theory provides an intriguing framework for evaluating the complexity of a crystal structure. This article provides an improvement to the current theory and describes the integration of the updated formulas into an open-source Python-based program called crystIT.

Accepted 16 December 2020

The anisotropy in the optical constants of quartz crystals for soft X-rays

The refractive index of a y-cut SiO2 crystal surface is reconstructed from polarization-dependent soft X-ray reflectometry measurements in the energy range from 45 to 620 eV. The reconstructed anisotropy in the optical constants is also confirmed by ab initio Bethe–Salpeter equation calculations of the O K edge.

Accepted 13 December 2020

A simulational study of the indirect-geometry neutron spectrometer BIFROST at the European Spallation Source, from neutron source position to detector position

The incident detector rates that are anticipated for the indirect-geometry cold-neutron spectrometer BIFROST at the European Spallation Source are estimated, and the use of powerful simulation tools for the correct interpretation of neutron transport in crystalline materials is demonstrated.

Accepted 13 December 2020

A high-flux automated laboratory SAXS instrument optimized for solution scattering

Optimizations and characterization are described for the state-of-the-art laboratory SAXS instrument equipped with a Ga metal-jet source at Aarhus University.

Accepted 9 December 2020

Elastic stiffness coefficients of thiourea from thermal diffuse scattering

The elastic stiffness coefficients of thiourea are determined from thermal diffuse scattering.

Accepted 9 December 2020

On the structural formula of smectites: a review and new data on the influence of exchangeable cations

The fit of the smectite structural formula is reviewed. In addition, a group of samples, both dioctahedral and trioctahedral, are studied, demonstrating the influence of interlaminar Mg that can lead to the erroneous classification of smectite if it is not considered.

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Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 5 January 2021

A new concept for temporal gating of synchrotron X-ray pulses


Accepted 2 January 2021

Use of continuous sample translation to reduce radiation damage for XPCS studies of protein diffusion

Continuous sample translation is evaluated as a tool to reduce X-ray damage in X-ray photon correlation spectroscopy studies of protein diffusion.

Accepted 31 December 2020

Study of the X-ray radiation interaction with a multislit collimator for the creation of microbeams in radiation therapy

The study of the synchrotron X-ray radiation interaction with a multislit collimator is a critical factor for the creation of microbeams in radiation therapy. This study is a fundamental step forward in the understanding and definition of a reliable protocol for dosimetry at the micrometric scale to be used in microbeam radiation therapy.

Accepted 23 December 2020

Characterization and performance evaluation of the XSPA-500k detector with synchrotron radiation

A Rigaku XSPA-500k was evaluated and its performance characterized on the Metrology beamline at Synchrotron SOLEIL jointly by the SOLEIL Detector Group, AGH-UST and Rigaku.

Accepted 21 December 2020

Feasibility of X-ray beam nanofocusing with compound refractive lenses

The problem of X-ray beam nanofocusing with compound refractive lenses is examined in detail. It is shown that the minimum beam size is independent of either the aperture or photon energy but depends only on the compound refractive lens material electron density.

Accepted 16 December 2020

Effect of germanium auto-diffusion on the bond lengths of Ga and P atoms in GaP/Ge(111) investigated X-ray absorption spectroscopy

Integration of high crystalline structures of III–V semiconductors on Si and Ge is the prime requirement for the implementation of highly efficient and economically viable nano-photonic devices. EXAFS results of GaP/Ge(111) obtained using a synchrotron radiation source provided excellent insight and proposed new possibilities within the GaP/Ge hetero-structure, such as the conversion from indirect to direct band structures and engineering the tensile strain quantum dot structures on (111) surfaces.

Accepted 15 December 2020

Annealing of focused ion beam damage in gold microcrystals: an in situ Bragg coherent X-ray diffraction imaging study

An in situ Bragg coherent X-ray diffraction annealing experiment on focused ion beam damaged gold microcrystals is presented.

Accepted 11 December 2020

FMX – the Frontier Microfocusing Macromolecular Crystallography Beamline at the National Synchrotron Light Source II

The new Frontier Microfocus Macromolecular Crystallography beamline FMX in sector 17-ID-2 of the National Synchrotron Lightsource II provides an ultra-bright microfocus beam and a flexible experimental station for structure determination from the most challenging crystals.

Accepted 8 December 2020

Redox state and photoreduction control using X-ray spectroelectrochemical techniques – advances in design and fabrication through additive engineering

The design and operation of a 3D-printed flow in situ electrochemical cell suitable for ambient-temperature X-ray absorption spectra measurements is described. The ability to control, and significantly limit, photoreduction whilst requiring only small solution volumes make this a superior sampling approach to cryogenic techniques for many samples.

Accepted 29 November 2020

The 1-Megapixel pnCCD detector for the Small Quantum Systems Instrument at the European XFEL: system and operation aspects

A description of the 1-Megapixel pnCCD detector design and capabilities, its implementation at EuXFEL's Small Quantum Systems Instrument both mechanically and from the controls side as well as important data correction steps aim to provide useful background for users planning and analyzing experiments at EuXFEL and may serve as a benchmark for comparing and planning future endstations at other FELs.

more ...
Journal logoIUCrData
IUCrData

Accepted 20 January 2021

rac-11-Selena-12,13-di­aza­bicyclo­[10.3.0]penta­deca-10a(13a),12-dien-1-ol

The title compound crystallizes in strands of enanti­omeric mol­ecules connected via O—H⋯N hydrogen bonds. There are only slight deviations from an ideal gauche conformation in the deca­methyl­ene chain, indicating just a little strain.

Accepted 18 December 2020

2-(2,4-Di­nitro­phen­yl)-1-(pyridin-4-yl)ethanol monohydrate

In the title compound, the dihedral angle between the aromatic rings is 9.60 (7)° and the chain linking the rings has an anti conformation with a torsion angle of −178.28 (12)°. In the crystal, the components are linked by O—H⋯O and O—H⋯N hydrogen bonds, generating (010) sheets.


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