forthcoming articles

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.

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.

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.

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.

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.

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.

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.

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).

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.

A mathematical proof based on arithmetic argument is presented for the modified Euler characteristic χ_m = (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).

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

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

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.

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.

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.

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.

Three novel multinuclear Ni^II 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.

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.

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.

The crystal structures of the adenylylated and unadenylylated P_II protein GlnK from C. glutamicum indicate that adenylylation of Tyr51 in the T-loop does not interfere with the P_II-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 P_II function.

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.

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.

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.

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.

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.

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.

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.

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

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.

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 ų, were found to be evident in the crystal structure.

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.

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.

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

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.

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.

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.

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

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.

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

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

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.

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.

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.

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

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

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.

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

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.

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.

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.

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.

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

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.

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.

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.

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.

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.