High-resolution single-crystal X-ray measurements of the monoclinic polymorph of bicalutamide and the aspherical atom databank approach have served as a basis for a reconstruction of the charge density distribution of the drug and its androgen receptor (AR) and albumin complexes. The contributions of various types of intermolecular interactions to the total crystal energy or ligand:AR energy were estimated. The cyan and amide groups secured the ligand placement in the albumin (Lys-137) and the AR binding pocket (Leu-704, Asn-705, Arg-752), and also determined the packing of the small-molecule crystals. The total electrostatic interaction energy on average was −230 kJ mol−1, comparable with the electrostatic lattice energy of the monoclinic bicalutamide polymorph. This is the result of similar distributions of electropositive and electronegative regions on the experimental and theoretical molecular electrostatic potential maps despite differences in molecular conformations. In general, bicalutamide interacted with the studied proteins with similar electrostatic interaction energies and adjusted its conformation and electrostatic potential to fit the binding pocket in such a way as to enhance the interactions, e.g. hydrogen bonds and π⋯π stacking.

A large amount of hydrogen circulates inside the Earth, which affects the long-term evolution of the planet. The majority of this hydrogen is stored in deep Earth within the crystal structures of dense minerals that are thermodynamically stable at high pressures and temperatures. To understand the reason for their stability under such extreme conditions, the chemical bonding geometry and cation exchange mechanism for including hydrogen were analyzed in a representative structure of such minerals (i.e. phase E of dense hydrous magnesium silicate) by using time-of-flight single-crystal neutron Laue diffraction. Phase E has a layered structure belonging to the space group R3m and a very large hydrogen capacity (up to 18% H2O weight fraction). It is stable at pressures of 13–18 GPa and temperatures of up to at least 1573 K. Deuterated high-quality crystals with the chemical formula Mg2.28Si1.32D2.15O6 were synthesized under the relevant high-pressure and high-temperature conditions. The nuclear density distribution obtained by neutron diffraction indicated that the O—D dipoles were directed towards neighboring O2− ions to form strong interlayer hydrogen bonds. This bonding plays a crucial role in stabilizing hydrogen within the mineral structure under such high-pressure and high-temperature conditions. It is considered that cation exchange occurs among Mg2+, D+ and Si4+ within this structure, making the hydrogen capacity flexible.

The bacterial flavin adenine dinucleotide (FAD)-dependent glucose dehydrogenase complex derived from Burkholderia cepacia (BcGDH) is a representative molecule of direct electron transfer-type FAD-dependent dehydrogenase complexes. In this study, the X-ray structure of BcGDHγα, the catalytic subunit (α-subunit) of BcGDH complexed with a hitchhiker protein (γ-subunit), was determined. The most prominent feature of this enzyme is the presence of the 3Fe–4S cluster, which is located at the surface of the catalytic subunit and functions in intramolecular and intermolecular electron transfer from FAD to the electron-transfer subunit. The structure of the complex revealed that these two molecules are connected through disulfide bonds and hydrophobic interactions, and that the formation of disulfide bonds is required to stabilize the catalytic subunit. The structure of the complex revealed the putative position of the electron-transfer subunit. A comparison of the structures of BcGDHγα and membrane-bound fumarate reductases suggested that the whole BcGDH complex, which also includes the membrane-bound β-subunit containing three heme c moieties, may form a similar overall structure to fumarate reductases, thus accomplishing effective electron transfer.

Active cathode particles are fundamental architectural units for the composite electrode of Li-ion batteries. The microstructure of the particles has a profound impact on their behavior and, consequently, on the cell-level electrochemical performance. LiCoO2 (LCO, a dominant cathode material) is often in the form of well-shaped particles, a few micrometres in size, with good crystallinity. In contrast to secondary particles (an agglomeration of many fine primary grains), which are the other common form of battery particles populated with structural and chemical defects, it is often anticipated that good particle crystallinity leads to superior mechanical robustness and suppressed charge heterogeneity. Yet, sub-particle level charge inhomogeneity in LCO particles has been widely reported in the literature, posing a frontier challenge in this field. Herein, this topic is revisited and it is demonstrated that X-ray absorption spectra on single-crystalline particles with highly anisotropic lattice structures are sensitive to the polarization configuration of the incident X-rays, causing some degree of ambiguity in analyzing the local spectroscopic fingerprint. To tackle this issue, a methodology is developed that extracts the white-line peak energy in the X-ray absorption near-edge structure spectra as a key data attribute for representing the local state of charge in the LCO crystal. This method demonstrates significantly improved accuracy and reveals the mesoscale chemical complexity in LCO particles with better fidelity. In addition to the implications on the importance of particle engineering for LCO cathodes, the method developed herein also has significant impact on spectro-microscopic studies of single-crystalline materials at synchrotron facilities, which is broadly applicable to a wide range of scientific disciplines well beyond battery research.

Serial crystallography is a powerful technique in structure determination using many small crystals at X-ray free-electron laser or synchrotron radiation facilities. The large diffraction data volumes require high-throughput software to preprocess the raw images for subsequent analysis. ClickX is a program designated for serial crystallography data preprocessing, capable of rapid data sorting for online feedback and peak-finding refinement by parameter optimization. The graphical user interface (GUI) provides convenient access to various operations such as pattern visualization, statistics plotting and parameter tuning. A batch job module is implemented to facilitate large-data-volume processing. A two-step geometry calibration for single-panel detectors is also integrated into the GUI, where the beam center and detector tilting angles are optimized using an ellipse center shifting method first, then all six parameters, including the photon energy and detector distance, are refined together using a residual minimization method. Implemented in Python, ClickX has good portability and extensibility, so that it can be installed, configured and used on any computing platform that provides a Python interface or common data file format. ClickX has been tested in online analysis at the Pohang Accelerator Laboratory X-ray Free-Electron Laser, Korea, and the Linac Coherent Light Source, USA. It has also been applied in post-experimental data analysis. The source code is available via https://github.com/LiuLab-CSRC/ClickX under a GNU General Public License.

SVAT4 is a computer program for interactive visualization of three-dimensional crystal structures. A wide range of functions are available for structural analysis.

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.

Hydrogen is present in almost all of the molecules in living things. It is very reactive and forms bonds with most of the elements, terminating their valences and enhancing their chemistry. X-ray diffraction is the most common method for structure determination. It depends on scattering of X-rays from electron density, which means the single electron of hydrogen is difficult to detect. Generally, neutron diffraction data are used to determine the accurate position of hydrogen atoms. However, the requirement for good quality single crystals, costly maintenance and the limited number of neutron diffraction facilities means that these kind of results are rarely available. Here it is shown that the use of Transferable Aspherical Atom Model (TAAM) instead of Independent Atom Model (IAM) in routine structure refinement with X-ray data is another possible solution which largely improves the precision and accuracy of X—H bond lengths and makes them comparable to averaged neutron bond lengths. TAAM, built from a pseudoatom databank, was used to determine the X—H bond lengths on 75 data sets for organic molecule crystals. TAAM parametrizations available in the modified University of Buffalo Databank (UBDB) of pseudoatoms applied through the DiSCaMB software library were used. The averaged bond lengths determined by TAAM refinements with X-ray diffraction data of atomic resolution (dmin ≤ 0.83 Å) showed very good agreement with neutron data, mostly within one single sample standard deviation, much like Hirshfeld atom refinement (HAR). Atomic displacements for both hydrogen and non-hydrogen atoms obtained from the refinements systematically differed from IAM results. Overall TAAM gave better fits to experimental data of standard resolution compared to IAM. The research was accompanied with development of software aimed at providing user-friendly tools to use aspherical atom models in refinement of organic molecules at speeds comparable to routine refinements based on spherical atom model.

Transferable Aspherical Atom Model (TAAM) instead of Independent Atom Model (IAM) applied through DiSCaMB software library in the structure refinement against X-ray diffraction data largely improves the X—H bond lengths and make them comparable to the averaged neutron bond lengths.

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.

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

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Recently, researchers from Boston University and the Smithsonian Tropical Research Institute in Panama have been taking a closer look at the vibrations that red-eyed treefrog embryos use as cues to trigger early hatching. They discovered that treefrog embryos can evaluate different features of vibrations.

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For the first time in its history, the National Zoo has bred strawberry dart frogs (Oophaga pumilio), which are known primarily for their vibrant colors and poisonous skin. These frogs also stand out among others because of their dedication to their young as they undergo metamorphosis from egg to tadpole to frog.

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“We are working as hard as we can to find and identify frogs before the disease reaches them, and to learn more about a disease that has the power to ravage an entire group of organisms,” said Roberto Ibanez, research scientist at STRI and local director of the Panama Amphibian Rescue and Conservation Project.

The post Two new frog species discovered in Panama’s fungal war zone appeared first on Smithsonian Insider.

Discoveries of three new from species in Panama lead to hope that project researchers can save these animals from a deadly fungus killing frogs worldwide and the fear that many species will go extinct before scientists even know they exist.

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Although the La Loma tree frog, Hyloscirtus colymba, is notoriously difficult to care for in captivity, the Panama Amphibian Rescue and Conservation Project is the first to successfully breed this species.

The post National Zoo and partners first to breed critically endangered tree frog appeared first on Smithsonian Insider.

Snowflake Study through Photomicrography, 1890 Wilson A. Bentley became fascinated with the crystalline structure of individual snowflakes on his parent’s Vermont farm. By adapting a […]

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A new study has revealed information about the way tungara frogs in the tropical rain forest hear, sort, and process sounds which is very similar to the way humans do. The knowledge could be applicable to communication disorders associated with hearing loss and attention deficits or difficulties.

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To celebrate leap day, here are some fun facts about frog leaping.

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The limosa harlequin frog (Atelopus limosus), an endangered species native to Panama, now has a new lease on life. The Panama Amphibian Rescue and Conservation […]

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Among vertebrates few animals rival poison dart frogs for their vibrant electric blue, yellow, red and orange skin colors. Some experts have long believed these […]

The post Poison dart frog toxins best suited for deterring biting arthropods, research reveals appeared first on Smithsonian Insider.

The Smithsonian’s National Air and Space Museum announced that it will receive a $6 million donation from the Thomas W. Haas Foundation to establish an […]

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The Panama Amphibian Rescue and Conservation project recently announced that the golden frog, a national icon on the brink of extinction, has been successfully raised […]

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Santa Claus and his sleigh full of gifts has been upstaged early this holiday season by news of autonomous drones possibly delivering packages to your […]

The post Package-delivering drones? Q&A with Roger Connor of the National Air and Space Museum appeared first on Smithsonian Insider.

As the male túngara frog serenades female frogs from a pond, he creates watery ripples that make him easier to target by rivals and predators […]

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A bright orange poison dart frog with a unique call was discovered in Donoso, Panama, and described by researchers from the Smithsonian Tropical Research Instituteand […]

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A new water frog from the Pacific slopes of the Andes in central Peru has been described and named in the open access journal ZooKeys. Telmatobius […]

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Smithsonian Conservation Biology Institute (SCBI) and Smithsonian Tropical Research Institute (STRI) scientists working as part of the Panama Amphibian Rescue and Conservation Project hatched the […]

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A new study published this week in the Proceedings of the Royal Society by scientists at the Smithsonian Conservation Biology Institute (SCBI) found unique communities […]

The post Golden Frogs with Unique Skin Microbes Survive Frog-Killing Fungus appeared first on Smithsonian Insider.

Scientists at the Smithsonian Institution and partners have published a paper that will help them save Panamanian frog species from extinction due to a deadly […]

The post New Study Helps Smithsonian Scientists Prioritize Frogs at Risk of Extinction appeared first on Smithsonian Insider.

A team of scientists including a Smithsonian Tropical Research Institute (STRI) research associate announced the discovery of a new species of pale-gold colored frog from […]

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With roughly 5,500 individuals remaining in the wild, the black rhino population is critically endangered. To help save these iconic African giants, at risk for […]

The post A Planet in Peril: Q&A with Suzan Murray of the Smithsonian Global Health Program appeared first on Smithsonian Insider.

Ninety Limosa harlequin frogs (Atelopus limosus) bred in human care are braving the elements of the wild after Smithsonian scientists sent them out into the […]

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Kasun Buddika, Ishara S. Ariyapala, Mary A. Hazuga, Derek Riffert, and Nicholas S. Sokol

Stressed cells downregulate translation initiation and assemble membrane-less foci termed stress granules (SGs). Extensively characterized in cultured cells, the existence of such structures in stressed adult stem cell pools remain poorly characterized. Here we report that Drosophila orthologs of mammalian SG components AGO1, ATX2, CAPRIN, eIF4E, FMRP, G3BP, LIN-28, PABP, and TIAR are enriched in adult intestinal progenitor cells where they accumulate in small cytoplasmic messenger ribonucleoprotein complexes (mRNPs). Treatment with sodium arsenite or rapamycin reorganized these mRNPs into large cytoplasmic granules. Formation of these intestinal progenitor stress granules (IPSGs) depended on polysome disassembly, led to translational downregulation, and was reversible. While canonical SG nucleators ATX2 and G3BP were sufficient for IPSG formation in the absence of stress, neither of them, nor TIAR, either individually or collectively, were required for stress-induced IPSG formation. This work therefore finds that IPSGs do not assemble via a canonical mechanism, raising the possibility that other stem cell populations employ a similar stress-response mechanism.

When Smithsonian Conservation Biology Institute conservation biologist Jessica Deichmann joined a project to determine how the construction of a road in Gabon’s Moukalaba-Doudou National Park […]

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Meet Smithsonian scientist Justin Touchon, a National Science Foundation (NSF) postdoctoral researcher at the Smithsonian Tropical Research Institute in Panama.

Justin's work focuses on developmental ecology and reproductive plasticity of the hourglass treefrog (Dendropsophus ebraccatus) and red-eyed treefrog (Agalychnis callidryas). Justin and his advisor, Karen Warkentin, were the first to have witnessed the frogs laying eggs in water, in addition to doing so on land -- something with major implications for the evolutionary biology of similar creatures.

The post Meet Our Scientist: Justin Touchon, Frog Follower at the Smithsonian Tropical Research Institute in Panama appeared first on Smithsonian Insider.

Members of the Human Origins Program team at the Smithsonian's National Museum of Natural History describe why they love their job.

The post Human Origins Program team members at the National Museum of Natural History on why they love their job appeared first on Smithsonian Insider.

Meet Rachel Page, a Smithsonian scientist in Panama who studies frog-eating bats (fringe-lipped bats), among other topics. Her current research focuses on learning and memory in neotropical bats, combining field studies with laboratory experiments to learn about predator cognition and its effects on the evolution of their prey.

The post Meet our Scientist Rachel Page. She studies frog-eating bats, and other animals, in Panama appeared first on Smithsonian Insider.

A robotic male frog attracts a female tungara frog in a sound chamber at the Smithsonian Tropical Research Institute, Gamboa, Panama, in the summer 2013. […]

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A team from the Smithsonian is starting a pilot program to aid people in restoring their damaged family heirlooms. Click photo to learn more….

The post Smithsonian starts program to help people restore storm-damaged heirlooms appeared first on Smithsonian Insider.

Two grass species that had been relatively rare in the plots, Spartina patens and Distichlis spicata, began to respond vigorously to the excess nitrogen. Eventually the grasses became much more abundant. Nitrogen ultimately changed the composition of the ecosystem as well as its capacity to store carbon.

The post Scientists find excess nitrogen favors plants that respond poorly to rising CO2 appeared first on Smithsonian Insider.

Residents of the southeastern United States might occasionally come across an oddity along a barbed-wire fence: a series of insects, mice or even small birds […]

The post Tiny, fierce and disappearing: breeding program aims to help the loggerhead shrike appeared first on Smithsonian Insider.

At the approach of a hungry parrot snake, a tree frog egg transforms from a haven to a prison. With no parent to offer protection, […]

The post Mystery solved: frogs use snout glands in emergency jail break appeared first on Smithsonian Insider.

We can save frogs with science. Release trials in the wild begin this spring. On Earth Day weekend, the Smithsonian is convening the Earth Optimism […]

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Ninety Limosa harlequin frogs (Atelopus limosus) bred in human care are braving the elements of the wild after Smithsonian scientists sent them out into the […]

The post Scientists Release Frogs Wearing Mini Radio Transmitters appeared first on Smithsonian Insider.

Compared with X-rays, electron diffraction faces a crucial challenge: dynamical electron scattering compromises structure solution and its effects can only be modelled in specific cases. Dynamical scattering can be reduced experimentally by decreasing crystal size but not without a penalty, as it also reduces the overall diffracted intensity. In this article it is shown that nanometre-sized crystals from organic pharmaceuticals allow positional refinement of the hydrogen atoms, even whilst ignoring the effects of dynamical scattering during refinement. To boost the very weak diffraction data, a highly sensitive hybrid pixel detector was employed. A general likelihood-based computational approach was also introduced for further reducing the adverse effects of dynamic scattering, which significantly improved model accuracy, even for protein crystal data at substantially lower resolution.