The unique nucleating and phasing capabilities of the crystallophore, Tb-Xo4, are illustrated through challenging cases.

Book review

The Python-based program py_convrot is a universal converter of rigid-body rotation parameters. The program interactively illustrates the action of various rotation parameters and can be used both for teaching goals and for practical applications.

An X-ray cross-correlation study of the impact of ligand composition and salt content on the self-assembly of soft-shell nanoparticles is presented, indicating symmetry-selective formation of order.

Ba excess in LaBaGaO4 triggers ionic conductivity together with structural disorder. A direct correlation is found between the density functional theory model energy and the pair distribution function fit residual.

The sin2ψ and cosα methods are compared via diffracting-grain identification from electron backscatter diffraction maps. Artificial textures created by the X-ray diffraction measurements are plotted and X-ray elastic constants of the diffracting-grain sets are computed.

Book review

Book review

The design and assembly of two 3D-printed holders for high-throughput in meso in situ fixed-target crystallographic data collection are described.

A calculation procedure for X-ray total scattering and the pair distribution function from a crystalline structural model is presented. It allows one to easily and precisely deal with diffraction-angle-dependent parameters such as the atomic form factor and the resolution of the optics.

Detailed analysis of the high-flux deficiencies of pixel-array detectors leads to a protocol for the measurement of structure factors of unprecedented accuracy even for inorganic materials, and this significantly advances the prospects for experimental electron-density investigations.

This article presents the capability of the QMAX furnace, devoted to reciprocal space mapping through X-ray scattering at high temperature up to 2000 K.

Exact and approximate formulas for equatorial aberration of a continuous-scan Si strip detector are compared.

An algorithm, based on the matching of q-vectors pairs, is combined with three-dimensional pattern matching using a nearest-neighbors approach to index Laue and monochromatic serial crystallography data recorded on small unit cell samples.

A software package for Grazing Incident Wide Angle X-ray Scattering (GIWAXS) geared toward weakly ordered materials, including: scattering intensity normalization/uncertainty, scattering pattern indexing, and refractive shift correction.

Neutron crystal structure analysis of hen egg-white lysozyme hydrogen/deuterium exchanged before crystallization were performed by the joint X-ray and neutron refinement. The differences in hydrogen/deuterium exchange behavior between this study and previous ones were observed.

The crystal structure of the organic pigment 2-monomethyl-quinacridone (Pigment Red 192, C21H14N2O2) was solved from X-ray powder diffraction data. The resulting average structure is described in space group Poverline 1, Z = 1 with the molecule on the inversion centre. The molecules are arranged in chains. The molecules, which have no inversion symmetry, show orientational head-to-tail disorder. In the average structure, the methyl group is disordered and found on both ends of the molecule with an occupancy of 0.5 each. The disorder and the local structure were investigated using various ordered structural models. All models were analysed by three approaches: Rietveld refinement, structure refinement to the pair distribution function (PDF) and lattice-energy minimization. All refinements converged well. The Rietveld refinement provided the average structure and gave no indication of a long-range ordering. The refinement to the PDF turned out to be very sensitive to small structural details, giving insight into the local structure. The lattice-energy minimizations revealed a significantly preferred local ordering of neighbouring molecules along the [0ar 11] direction. In conclusion, all methods indicate a statistical orientational disorder with a preferred parallel orientation of molecules in one direction. Additionally, electron diffraction revealed twinning and faint diffuse scattering.

In this work, the mechanism of solvent-mediated desolvation transformation of lenvatinib mesylate (LM) was investigated. Two new solid forms of LM, a dimethyl sulfoxide (DMSO) solvate and an unsolvated form defined as form D, were discovered and characterized using powder X-ray diffraction, thermogravimetric analysis, differential scanning calorimetry, polarized light microscopy and Raman spectroscopy. To investigate the thermodynamic mechanism of solvent-mediated desolvation transformation (SMDT) from LM DMSO solvate to form D, solubilities of LM DMSO solvate and form D in binary solvent mixtures of DMSO and water at different water volume fractions and temperatures (293.15–323.15 K) were measured and correlated by non-random two liquids model. The solubility data were used to evaluate the thermodynamic driving force of the SMDT process from DMSO solvate to form D and the effect of the activities of water and DMSO on the transformation process. Raman spectroscopy was used to monitor in situ the solid phase compositions during the SMDT process from LM DMSO solvate to form D while the solution concentration was measured by the gravimetric method. The overall desolvation transformation experiments demonstrated that the SMDT process was controlled by the nucleation and growth of form D. Moreover, effects of operating factors on the SMDT process were studied and the results illustrated that water activity in solution was the paramount parameter in the SMDT process. Finally, a new SMDT mechanism was suggested and discussed.

The proton-conducting material (NH4)4H2(SeO4)3 is examined to check whether its conductivity spectra are sensitive to subtle changes in the crystal structure and proton dynamics caused by external pressure. The AC conductivity was measured using impedance spectroscopy, in the frequency range from 100 Hz to 1 MHz, at temperatures 260 K < T < 400 K and pressures 0.1 MPa < p < 500 MPa. On the basis of the impedance spectra, carefully analyzed at different thermodynamic conditions, the p–T phase diagram of the crystal is constructed. It is found to be linear in the pressure range of the experiment, with the pressure coefficient value dTs/dp = −0.023 K MPa−1. The hydrostatic pressure effect on proton conductivity is also presented and discussed. Measurements of the electrical conductivity versus time were performed at a selected temperature T = 352.3 K and at pressures 0.1 MPa < p < 360 MPa. At fixed thermodynamic conditions (p = 302 MPa, T = 352.3 K), the sluggish solid–solid transformation from low conducting to superionic phase was induced. It is established that the kinetics of this transformation can be described by the Avrami model with an effective Avrami index value of about 4, which corresponds to the classical value associated with the homogeneous nucleation and three-dimensional growth of a new phase.

The proton-conducting crystal (NH4)4H2(SeO4)3 is examined to check whether its conductivity spectra and the phase transition to the superprotonic phase are sensitive to subtle changes in the crystal structure and proton dynamics caused by various thermodynamic conditions. It is established that the kinetics of this transformation can be described using the Avrami model with an effective Avrami index value associated with homogeneous nucleation and three-dimensional growth of a new phase.

Most articles dealing with R2TSi3 compounds are only interested in one specific composite or in a series of composites with varying T elements while keeping R fixed (or vice versa). The present work gives an overview of the complete range of 2:1:3 silicides, similar those of Hoffmann & Pöttgen (2001) and Pan et al. (2013). In contrast to the work of Hoffmann & Pöttgen (2001), reasons for formation of the different symmetries and superstructures are discussed. Here, crystallographic properties are in[the] focus, whereas physical and magnetic properties are omitted because those are given by Pan et al. (2013). READS LIKE AN ABSTRACT, please re-write and remove references if possible. Should be two sentences max.

The solvent-mediated desolvation process of newly discovered lenvatinib DMSO solvate to form II at different water volume fractions and temperatures was investigated. It is confirmed that the activity of water is the most important factor affecting the desolvation process: the desolvation process only occurs when the activity of water is greater than the activity of DMSO, and one new mechanism of solvent-mediated desolvation process was proposed.

The crystal structure of the nanocrystalline pigment mono­methyl-quinacridone was solved from X-ray powder data. The orientational disorder was investigated using Rietveld refinements, structure refinement to the pair-distribution function, and lattice-energy minimizations of various ordered structural models.

A new ZnII metallocryptand is presented, with an unprecedented diflexure helix.

Crystal structure and microscopic optical properties of anthracene derivative compounds have been investigated by single-crystal synchrotron X-ray diffraction, laser confocal microscopy and fluorescence lifetime imaging microscopy.

The crystal structure of gluconate 5-dehydrogenase from Lentibacter algarum is reported. It has high structural similarity to other gluconate 5-dehydrogenase proteins, demonstrating that this enzyme is highly conserved.

The crystallization of amidase, the ultimate enzyme in the Trp-dependent auxin-biosynthesis pathway, from Arabidopsis thaliana was attempted using protein samples with at least 95% purity. Cube-shaped crystals that were assumed to be amidase crystals that belonged to space group I4 (unit-cell parameters a = b = 128.6, c = 249.7 Å) were obtained and diffracted to 3.0 Å resolution. Molecular replacement using structures from the PDB containing the amidase signature fold as search models was unsuccessful in yielding a convincing solution. Using the Sequence-Independent Molecular replacement Based on Available Databases (SIMBAD) program, it was discovered that the structure corresponded to dihydrolipoamide succinyltransferase from Escherichia coli (PDB entry 1c4t), which is considered to be a common crystallization contaminant protein. The structure was refined to an Rwork of 23.0% and an Rfree of 27.2% at 3.0 Å resolution. The structure was compared with others of the same protein deposited in the PDB. This is the first report of the structure of dihydrolipo­amide succinyltransferase isolated without an expression tag and in this novel crystal form.

Cytisine, a natural product with high affinity for clinically relevant nicotinic acetylcholine receptors (nAChRs), is used as a smoking-cessation agent. The compound displays an excellent clinical profile and hence there is an interest in derivatives that may be further improved or find use in the treatment of other conditions. Here, the binding of a cytisine derivative modified by the addition of a 3-(hydroxypropyl) moiety (ligand 4) to Aplysia californica acetylcholine-binding protein (AcAChBP), a surrogate for nAChR orthosteric binding sites, was investigated. Isothermal titration calorimetry revealed that the favorable binding of cytisine and its derivative to AcAChBP is driven by the enthalpic contribution, which dominates an unfavorable entropic component. Although ligand 4 had a less unfavorable entropic contribution compared with cytisine, the affinity for AcAChBP was significantly diminished owing to the magnitude of the reduction in the enthalpic component. The high-resolution crystal structure of the AcAChBP–4 complex indicated close similarities in the protein–ligand interactions involving the parts of 4 common to cytisine. The point of difference, the 3-(hydroxypropyl) substituent, appears to influence the conformation of the Met133 side chain and helps to form an ordered solvent structure at the edge of the orthosteric binding site.

The crystal structure of MgCoGa2 (magnesium cobalt digallide) was solved by direct methods and refined in two space groups as P21/c (standard choice) and P21/n (non-standard choice). The refined lattice parameters for the standard choice are a = 5.1505 (2), b = 7.2571 (2), c = 8.0264 (3) Å and β = 125.571 (3)°, and for the non-standard choice are a = 5.1505 (2), b = 7.2571 (2), c = 6.5464 (2) Å and β = 94.217 (3)°. All parameters for MgCoGa2 refined to R1 = 0.027 and wR2 = 0.042 using 594 reflections. The crystal structure peculiarities of this compound are discussed. Particular attention has been given to relationships with other similar structures, such as YPd2Si and Fe3C. Crystallographic analysis, together with linear muffin-tin orbital electronic structure calculations, reveals the presence of three-dimensional polyatomic nets with partial covalent bonding between the Ga atoms.

Describing his project of counting bears, bobcats and other predatory mammals along the Appalachian Trail, National Zoological Park wildlife ecologist William McShea looks to American literature for a comparison.

The post Appalachian Trail survey aims hidden cameras at large predators appeared first on Smithsonian Insider.

Each year thousands of vacationers enjoy the scenery along Virginia’s Skyline Drive, little knowing that for a few brief moments they are passing through the territory of an endangered […]

The post Study aims to give endangered Shenandoah salamander better odds at survival appeared first on Smithsonian Insider.

Scientists at the Smithsonian Institution examined the feather remains from the Jan. 15, 2009, US Airways Flight 1549 bird strike to determine not only the species, but also that the Canada geese involved were from a migratory, rather than resident, population. This knowledge is essential for wildlife professionals to develop policies and techniques that will reduce the risk of future collisions. The team’s findings were published in the journal “Frontiers in Ecology and the Environment” in June.

The post Scientists Determine Geese Involved in Hudson River Plane Crash Were Migratory appeared first on Smithsonian Insider.

When songwriter Oscar Hammerstein penned the lyrics “fish gotta swim, birds gotta fly,” he clearly did not have the ratites in mind. Large flightless birds, the ratites include ostriches, emus, rheas and cassowaries, along with kiwis and several extinct species.

The post DNA evidence is rearranging the branches of the avian family tree appeared first on Smithsonian Insider.

Today the Smithsonian Institution announced Eva J. Pell, Senior Vice President for Research and Dean of the Graduate School at Pennsylvania State University, will be the new Under Secretary for Science at the Institution.

The post Smithsonian Names Eva Pell as Under Secretary for Science appeared first on Smithsonian Insider.

Successes in animal health care presents many new challenges for veterinarians. Longer life spans in captivity mean zoo animals are now experiencing age-related health problems that their zoo predecessors never lived long enough to develop—like diabetes in cheetahs, arthritis in big cats and dental issues for coatis.

The post Golden years at the Zoo: Veterinarians work to help animals live longer, stay healthy appeared first on Smithsonian Insider.

Testing caterpillars’ taste buds is no simple task. Just like your local salad bar, plants in the wild come in different shapes, textures and flavors. Herbivores rely on each of these cues to tell them what to eat. Deciphering this code is Lind’s task. He’s examining 40 different plant species – half invasive, half native.

The post Salad science: Coaxing caterpillars to reveal the secrets of their leafy desires appeared first on Smithsonian Insider.

Scientists from the Smithsonian Migratory Bird Center at the National Zoo have taken blood samples from thousands of birds and mosquitoes in an effort to track the progress of the West Nile Virus in the eastern United States. Come along in this video as Smithsonian scientists net birds living in downtown Washington, D.C., extract small amounts of blood, and then release them back into the "wild."

The post Video: Common birds in Washington, D.C. are helping Smithsonian scientists track intensity of the West Nile Virus appeared first on Smithsonian Insider.

The John Marshall Ju/'hoan Bushman Film and Video Collection, 1950-2000, was among 35 documentary heritage items of exceptional value added to UNESCO’s Memory of the World Register in 2009.

The post John Marshall Ju/’hoan Bushman Film and Video Collection added to UNESCO register appeared first on Smithsonian Insider.

Native to Africa and Madagascar, females of the species have a body length of 1.5 inches and a leg span of 4 to 5 inches. Males are tiny in comparison.

The post Females are giants in newly discovered species of golden orb weaver spider appeared first on Smithsonian Insider.

Invasive species, contaminants, excessive nutrient's and sediment are just some of the many factors threatening sensitive wetlands and seagrass beds.

The post Smithsonian to lead study on degradation of nearshore coastal habitats of the Chesapeake appeared first on Smithsonian Insider.

Nearly 100 years ago, scientists detected the first signs of cosmic rays—subatomic particles (mostly protons) that zip through space at nearly the speed of light. […]

The post Telescope array finds new evidence that exploding stars are sources of cosmic rays appeared first on Smithsonian Insider.

There are several hypotheses about how amphibian chytrid has spread around the world, but the trade in amphibians for food, bait, pets and laboratory animals has been identified as the most likely mode of spread

The post Trade in frog legs may spread diseases deadly to amphibians appeared first on Smithsonian Insider.

Dennis W. Kelly has been named director of the Smithsonian’s National Zoo in Washington, D.C., effective Feb. 15, 2010.

The post Dennis Kelly Named Director of the Smithsonian’s National Zoo appeared first on Smithsonian Insider.

“Spinning under the influence” is one way to describe recent activities in the Costa Rican laboratory of Smithsonian scientist William Eberhard. An entomologist at the Smithsonian’s Tropical Research Institute, Eberhard recently carried out a series of experiments in which he observed the web-building behavior of dozens of spiders under the influence of drugs—specifically, a chemical injected into their bodies by parasitic wasps.

The post Drugged spiders’ web spinning may hold keys to understanding animal behavior appeared first on Smithsonian Insider.

A meteorite that crashed through the roof of a Lorton, Va., doctors’ office on Monday, Jan. 18, 2010 was recently identified by scientists in the […]

The post Meteorite that fell in Lorton, Va., identified by Smithsonian scientists appeared first on Smithsonian Insider.

Staff had been on a pregnancy watch focused on the 3 1/2-year-old clouded leopard Jao Chu (JOW-chew) for four days. Jao Chu gave birth to the first cub at 6:04 p.m. and the second cub at 6:20 p.m.

The post Clouded leopard cubs born at National Zoo’s Front Royal campus on Valentine’s Day appeared first on Smithsonian Insider.

The results show mergers of two dense stellar remnants are the likely cause of many of the supernovae that have been used to measure the accelerated expansion of the universe.

The post Mergers of dense stellar remnants are likely trigger for many supernovae appeared first on Smithsonian Insider.