Data of crystal structure of the large Stokes shift fluorescent protein tKeima.

Large Stokes shift (LSS) fluorescent proteins (FPs) are important for dual-color fluorescence cross-correlation spectroscopy and multicolor imaging. tKeima is a tetrameric LSS FP from the stony coral Montipora sp. Analyzing the tetrameric interface of tKeima is necessary to understand the oligomeric state of the Keima family and to provide insights into engineering oligomeric FPs to generate monomeric FPs, which are useful for FP-based molecular and cell biology studies. Here, detailed experimental procedures for tKeima were reported, including spontaneous crystal growth, data collection for X-ray diffraction, and structure determination. This information can be used for future experiments to obtain the high-resolution structure of tKeima, providing accurate structural information to comprehensively understand the molecular function of tKeima and the protein engineering of tetrameric FPs.

Large-Angle Rocking Beam Electron Diffraction of Large Unit Cell Crystals Using Direct Electron Detector.

We report a large-angle rocking beam electron diffraction (LARBED) technique for electron diffraction analysis. Diffraction patterns are recorded in a scanning transmission electron microscope (STEM) using a direct electron detector with large dynamical range and fast readout. We use a nanobeam for diffraction and perform the beam double rocking by synchronizing the detector with the STEM scan coils for the recording. Using this approach, large-angle convergent beam electron diffraction (LACBED) patterns of different reflections are obtained simultaneously. By using a nanobeam, instead of a focused beam, the LARBED technique can be applied to beam-sensitive crystals as well as crystals with large unit cells. This paper describes the implementation of LARBED and evaluates the performance using silicon and gadolinium gallium garnet crystals as test samples. We demonstrate that our method provides an effective and robust way for recording LARBED patterns and paves the way for quantitative electron diffraction of large unit cell and beam-sensitive crystals.

Investigating the deposition of fibrous zeolite particles on leaf surfaces: A novel low-cost method for detecting the presence of airborne hazardous mineral fibers.

Naturally occurring fibrous minerals, such as erionite, can pose a significant threat to human health when disturbed and subsequently respired. Understanding the spatial abundance and characteristics of these hazardous fibrous minerals in ambient air is crucial for minimizing human exposure and assessing risk. Conventional detection methods for airborne hazardous mineral fibers, such as those developed for asbestos, are of limited utility in environmental settings where fiber concentrations are low and different fiber types may be present and can be costly especially when monitoring large areas over long periods of time. This study presents an innovative methodology for detecting and identifying the presence of airborne naturally occurring fibrous zeolites, using leaf surface deposition sampling, SEM-EDX analysis for the detection and assessment of elemental composition, and TEM-SAED with continuous rotation diffraction (MicroED) to determine their crystallographic unit cell parameters. In total, 309 fibrous zeolite particles (FZPs) were identified on a range of tree leaf surfaces across 80 % of the sampling sites located close to both active and disused zeolite quarries in the Taupo Volcanic Region, New Zealand. The FZPs displayed various morphologies including aggregates, bundles, and fibril-like structures. Of the FZPs detected, 92.2 % were < 5 µm in length. Tetrahedral Si:(Si+Al) ratio results indicated that 40 % of the FZPs were in the reference range for zeolite mordenite. TEM-SAED plus MicroED analysis resulted in 61 % of tested FZPs indexed to unit cell parameters that matched with mordenite. This research demonstrates the potential of leaf sampling as a cost-effective method for detecting airborne FZPs while the MicroED data can be utilized for distinguishing between different types of airborne fibrous zeolites in ambient air.

On the heterogeneous microstructure and strengthening mechanisms in a laser welding AZ80 magnesium alloy.

This study investigates the microstructural characteristics and mechanical properties of a laser welded AZ80 magnesium alloy. The welding process led to the formation of coarse-grained fusion zone (FZ), where a secondary phase formed continuous network. Mg17Al12 precipitation and coarsening of grain boundaries occurred in the heat affected zone. The welded joint exhibited excellent mechanical properties with a yield strength of 202 MPa and a joint efficiency of 92%. The microstructure analysis via EPMA and EBSD in conjunction with synchrotron X-ray diffraction analysis reveals that precipitates and increased dislocation density in the fusion zone are primary strengthening mechanisms for the laser welded AZ80 Mg alloy.

The Electron-Density Distribution of UCl4 and Its Topology from X-ray Diffraction.

The chemistry of $5f$ electrons in actinide complexes and materials is still poorly understood and represents a serious challenge and opportunity for experiment and theory. The study of the electron density distribution of the ground state of such systems through X-ray diffraction represents a unique opportunity to quantitatively investigate different chemical bonding interactions at once, but was considered ``almost impossible'' on heavy-atom systems, until very recently. Here, we present a combined experimental and theoretical investigation of the electron density distribution in UCl$_4$ crystals and comparison with the previously reported spin density distribution from polarized neutron diffraction. All approaches provide a consistent picture in terms of electron and spin density distribution, and chemical bond characterization. More importantly, the synergy between experiments and quantum-mechanical calculations allows to highlight the remarkable sensitivity of X-ray diffraction to $5f$ electrons in materials.

The Changing Phases of Bromopentafluorobenzene.

As part of a much larger study on non-covalent interactions in binary adducts, we have explored the solid-state structures of bromopentafluorobenzene (C6F5Br) using differential scanning calorimetry (DSC), variable-temperature powder X-ray diffraction (VT-PXRD), and single-crystal X-ray diffraction (SXD). DSC data initially indicated a single solid-state phase below the freezing point, but revealed additional weak transitions upon heating. The crystal structures of three solid-state phases have been solved. The SXD data showed that phases I and IV are centrosymmetric, whilst phase II is polar. However, the structure of phase III remains elusive due to the changing phase behaviour of C6F5Br that is determined as much as by kinetics as thermodynamics. The results underline the need for multiple analytical techniques to study non-covalent interactions and offer valuable data for refining computational models in crystal structure prediction and machine learning. A comparison with the iodinated counterpart is also made.

The effect of cobalt alloying on the phase transformation kinetics of Ni-Ti alloys.

This study investigates the influence of cobalt (Co) alloying addition and heat treatment temperature on the phase transformation behaviour controlling the superelasticity and shape memory effect (SME) of Nickel-Titanium (Ni-Ti) alloys, commonly known as nitinol. The microstructural evolution upon heat treatment conducted at a temperature ranging from 440 to 560 °C was thoroughly analyzed via Differential Scanning Calorimetry (DSC), X-ray Diffraction (XRD), and Scanning Electron Microscopy/Energy Dispersive Spectroscopy (SEM/EDS). Increase in heat treatment temperatures from 470 °C up to 530 °C led to the dissolution of particles present in as-received (cold-worked) condition. It was determined that Co addition into the Ni-Ti alloy system resulted in a change in the nucleation and growth kinetics of Ti-rich precipitates, leading to the formation of larger and fewer particles during processing. Both binary and ternary alloys showed a decrease in austenite finish temperature (Af) with increasing heat treatment temperatures, however, the rate of decrease was found to be higher for Co containing ternary alloys. This is linked with faster structural relaxation when Co is present and evidenced by lattice size variation during heat treatment. It is highlighted that heat treatment methodology needs to be tailored to the specific alloy composition for controlling superelasticity and SME via alloy design.

The structure investigation of GH174 endo-1,3-fucanase revealed an unusual glycoside hydrolase fold.

Sulfated fucan has attracted increasing research interest due to its various biological activities. Endo-1,3-fucanases are favorable tools for structure investigation and structure-activity relationships establishment of sulfated fucan. However, the three-dimensional structure of enzymes from the GH174 family has not been disclosed, which hinders the understanding of the action mechanism. This study reports the first crystal structure of endo-1,3-fucanase from GH174 family (Fun174A) at a resolution of 1.60 Å. Notably, Fun174A exhibited an unusual distorted ß-sandwich fold, which is distinct from other known glycoside hydrolase folds. The conserved amino acid residues D119 and H154 were proposed as the catalytic residues in the family. Molecular docking suggested that Fun174A primarily recognized sulfated fucan through a series of polar amino acid residues around the substrate binding pocket. Furthermore, structural bioinformatics analysis suggested that the structural analogs of Fun174A may be extensively implicated in the bacterial metabolism of polysaccharides, which provided opportunities for the discovery of novel glycoside hydrolases. This study offers new insights into the structural diversity of glycoside hydrolases and will contribute to the establishment of a novel clan of glycoside hydrolases.

Chiral Separation of Copper Sulfide [S-Cu36] Nanocluster Using a Chiral Adaptive Counterion.

This work presents a new strategy to achieve the growth of copper sulfide nanoclusters with high nuclearity. Through a phosphine-assisted C-S reductive cleavage approach, an intrinsically chiral [Cu4] cluster passes through a [S-Cu9] cluster and transforms into a higher-nuclearity [S-Cu36] cluster, which features a core-shell structure with a [Cu4]4+ core encapsulated by a chiral [Cu20S12] shell. Interestingly, the spiral arrangement of the bidental ligands on the surface of the [S-Cu36] cluster leads to the L-/R-enantiomeric configurations. Moreover, by utilization of [Na(THF)6]+ as a chiral adaptive counterion, [S-Cu36] can be interlocked separately, thus enabling the isolation of homochiral clusters. Theoretical calculation suggests that the configuration transition between two enantiomeric [Na(THF)6]+ species is favorable at room temperature, thereby promoting the cocrystallization of resulting chiral products. This study introduces a novel perspective on the synthesis of chiral copper sulfide nanoclusters and presents an innovative approach to achieving the chiral separation of nanoclusters.