A new conjugated carbazole chalcone compound, (E)-3-[4-(9,9a-di­hydro-8aH-carbazol-9-yl)phen­yl]-1-(4-nitro­phen­yl)prop-2-en-1-one (CPNC), C27H18N2O3, was synthesized using a Claisen–Schmidt condensation reaction. CPNC crystallizes in the monoclinic non-centrosymmetric space group Cc and adopts an s-cis conformation with respect to the ethyl­enic double bonds (C=O and C=C). The crystal packing features C—H⋯O and C—H⋯π inter­actions whose percentage contribution was qu­anti­fied by Hirshfeld surface analysis. Quantum chemistry calculations including geometrical optimization and mol­ecular electrostatic potential (MEP) were analysed by density functional theory (DFT) with a B3LYP/6–311 G++(d,p) basis set.

The crystal structure of ilmajokite, a rare Na-K-Ba-Ce-titanosilicate from the Khibiny mountains, Kola peninsula, Russia, has been solved using single-crystal X-ray diffraction data. The crystal structure is based on a 3D titanosilicate framework consisting of trigonal prismatic titanosilicate (TPTS) clusters centered by Ce3+ in [9]-coordination. Four adjacent TPTS clusters are linked into four-membered rings within the (010) plane and connected via ribbons parallel to 101. The ribbons are organized into layers parallel to (010) and modulated along the a axis with a modulation wavelength of csinβ = 32.91 Å and an amplitude of ∼b/2 = 13.89 Å. The layers are linked by additional silicate tetrahedra. Na+, K+, Ba2+ and H2O groups occur in the framework cavities and have different occupancies and coordination environments. The crystal structure of ilmajokite can be separated into eight hierarchical levels: atoms, coordination polyhedra, TPTS clusters, rings, ribbons, layers, the framework and the whole structure. The information-based analysis allows estimation of the complexity of the structure as 8.468 bits per atom and 11990.129 bits per cell. According to this analysis, ilmajokite is the third-most complex mineral known to date after ewingite and morrisonite, and is the most complex mineral framework structure, comparable in complexity to paulingite-(Ca) (11 590.532 bits per cell).

Current software tools for the automated building of models for macro­molecular X-ray crystal structures are capable of assembling high-quality models for ordered macromolecule and small-molecule scattering components with minimal or no user supervision. Many of these tools also incorporate robust functionality for modelling the ordered water molecules that are found in nearly all macromolecular crystal structures. However, no current tools focus on differentiating these ubiquitous water molecules from other frequently occurring multi-atom solvent species, such as sulfate, or the automated building of models for such species. PeakProbe has been developed specifically to address the need for such a tool. PeakProbe predicts likely solvent models for a given point (termed a `peak') in a structure based on analysis (`probing') of its local electron density and chemical environment. PeakProbe maps a total of 19 resolution-dependent features associated with electron density and two associated with the local chemical environment to a two-dimensional score space that is independent of resolution. Peaks are classified based on the relative frequencies with which four different classes of solvent (including water) are observed within a given region of this score space as determined by large-scale sampling of solvent models in the Protein Data Bank. Designed to classify peaks generated from difference density maxima, PeakProbe also incorporates functionality for identifying peaks associated with model errors or clusters of peaks likely to correspond to multi-atom solvent, and for the validation of existing solvent models using solvent-omit electron-density maps. When tasked with classifying peaks into one of four distinct solvent classes, PeakProbe achieves greater than 99% accuracy for both peaks derived directly from the atomic coordinates of existing solvent models and those based on difference density maxima. While the program is still under development, a fully functional version is publicly available. PeakProbe makes extensive use of cctbx libraries, and requires a PHENIX licence and an up-to-date phenix.python environment for execution.

Despite the great strides made in the field of single-particle cryogenic electron microscopy (cryo-EM) in microscope design, direct electron detectors and new processing suites, the area of sample preparation is still far from ideal. Traditionally, sample preparation involves blotting, which has been used to achieve high resolution, particularly for well behaved samples such as apoferritin. However, this approach is flawed since the blotting process can have adverse effects on some proteins and protein complexes, and the long blot time increases exposure to the damaging air–water interface. To overcome these problems, new blotless approaches have been designed for the direct deposition of the sample on the grid. Here, different methods of producing droplets for sample deposition are compared. Using gas dynamic virtual nozzles, small and high-velocity droplets were deposited on cryo-EM grids, which spread sufficiently for high-resolution cryo-EM imaging. For those wishing to pursue a similar approach, an overview is given of the current use of spray technology for cryo-EM grid preparation and areas for enhancement are pointed out. It is further shown how the broad aspects of sprayer design and operation conditions can be utilized to improve grid quality reproducibly.

The design and first results of a large-solid-angle X-ray emission spectrometer that is optimized for energies between 1.5 keV and 5.5 keV are presented. The spectrometer is based on an array of 11 cylindrically bent Johansson crystal analyzers arranged in a non-dispersive Rowland circle geometry. The smallest achievable energy bandwidth is smaller than the core hole lifetime broadening of the absorption edges in this energy range. Energy scanning is achieved using an innovative design, maintaining the Rowland circle conditions for all crystals with only four motor motions. The entire spectrometer is encased in a high-vacuum chamber that allocates a liquid helium cryostat and provides sufficient space for in situ cells and operando catalysis reactors.

A sample-injection device has been developed at SPring-8 Angstrom Compact Free-Electron Laser (SACLA) for serial femtosecond crystallography (SFX) at atmospheric pressure. Microcrystals embedded in a highly viscous carrier are stably delivered from a capillary nozzle with the aid of a coaxial gas flow and a suction device. The cartridge-type sample reservoir is easily replaceable and facilitates sample reloading or exchange. The reservoir is positioned in a cooling jacket with a temperature-regulated water flow, which is useful to prevent drastic changes in the sample temperature during data collection. This work demonstrates that the injector successfully worked in SFX of the human A2A adenosine receptor complexed with an antagonist, ZM241385, in lipidic cubic phase and for hen egg-white lysozyme microcrystals in a grease carrier. The injection device has also been applied to many kinds of proteins, not only for static structural analyses but also for dynamics studies using pump–probe techniques.

This work presents the crystal structure determination of two elusive polymorphs of furazidin, an antibacterial agent, employing a combination of crystal structure prediction (CSP) calculations and an NMR crystallography approach. Two previously uncharacterized neat crystal forms, one of which has two symmetry-independent molecules (form I), whereas the other one is a Z' = 1 polymorph (form II), crystallize in P21/c and P1 space groups, respectively, and both are built by different conformers, displaying different intermolecular interactions. It is demonstrated that the usage of either CSP or NMR crystallography alone is insufficient to successfully elucidate the above-mentioned crystal structures, especially in the case of the Z' = 2 polymorph. In addition, cases of serendipitous agreement in terms of 1H or 13C NMR data obtained for the CSP-generated crystal structures different from the ones observed in the laboratory (false-positive matches) are analyzed and described. While for the majority of analyzed crystal structures the obtained agreement with the NMR experiment is indicative of some structural features in common with the experimental structure, the mentioned serendipity observed in exceptional cases points to the necessity of caution when using an NMR crystallography approach in crystal structure determination.

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.

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Based on decades of cutting-edge research, the 15,000-square-foot Hall of Human Origins offers visitors an immersive, interactive journey through 6 million years of human evolution spelling out how defining characteristics of the human species have evolved during millions of years in response to a changing world.

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The rescue pods will be part of the project’s Amphibian Rescue Center at Summit Municipal Park, which will also include a lab with a quarantine facility.

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The Caddo people of Arkansas, Louisiana, Texas and Oklahoma have maintained many of their traditional ways and actively work to preserve their unique tribal cultural today. One example is the pottery of Jeri Redcorn.

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When it comes to brains, is bigger better? Can the tiny brain of a newly hatched spiderling handle problems as adeptly as the brain of a larger adult spider?

The post Tiny, new brains prove just as adept as large, mature brains among tropical orb-web spiders appeared first on Smithsonian Insider.

The Smithsonian’s National Zoo recently acquired Japanese giant salamanders given to the Zoo by the City of Hiroshima Asa Zoological Park. This donation will be the foundation of a new long-term breeding program in the United States and may play an important role in saving amphibians around the globe.

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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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When NASA’s Solar Probe Plus launches before the end of the decade, it will carry a suite of cutting-edge scientific instruments. Only one–the Solar Wind Electrons Alphas and Protons Investigation (SWEAP)–will directly sample the Sun’s outer atmosphere.

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This 'hot Jupiter', now named Qatar-1b, adds to the growing list of alien planets orbiting distant stars, or exoplanets. Its discovery demonstrates the power of science to cross political boundaries and increase ties between nations.

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For two weeks the team recorded and documented the community’s elders, families and llamas along a pilgrimage of remembrance in Pisaq, Peru.

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To honor Harvard-Smithsonian astronomer John Huchra, who passed away in October 2010, his friends and colleagues at the Harvard-Smithsonian Center for Astrophysics have created a […]

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For more than three decades JoGayle Howard dedicated her life and work to reproducing endangered species.

The post JoGayle Howard, National Zoological Park pioneer in reproductive biology, dies appeared first on Smithsonian Insider.

The words “box jelly” may bring to mind something sweet and tasty, but the banded box jelly of Bonaire is a highly venomous jellyfish with […]

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“Our results support the idea that environmental conditions on tropical non-breeding areas can influence the departure time for spring migration,” said Colin Studds, a postdoctoral fellow at the Smithsonian Conservation Biology Institute's Migratory Bird Center and lead author of the study.

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This Jupiter-sized world reflects less than one percent of the light that falls on it, making it blacker than any planet or moon in our solar system.

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The Life and Morals of Jesus of Nazareth, more commonly known as the Jefferson bible, is a volume created by Thomas Jefferson containing passages he […]

The post Unlocking the mysteries of Jefferson’s bible with high-tech analysis and microscopic testing appeared first on Smithsonian Insider.

Astronomers using NASA's Chandra X-ray Observatory discovered the first pair of supermassive black holes in a spiral galaxy similar to the Milky Way. Approximately 160 million light years from Earth, the pair is the nearest known such phenomenon.

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Depending on where the fish disperse from, the use of ‘stepping stones', flotsam or simply being an adult can help in the journey to find a new home.

The post Ability to raft with flotsam and use non-reef habitats helps tropical fish journey to new places, study finds appeared first on Smithsonian Insider.

Humanity's most complex ground-based astronomy observatory, the Atacama Large Millimeter/submillimeter Array (ALMA), has officially opened for astronomers at its 16,500-foot high desert plateau in northern Chile.

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For the first time, researchers from the Smithsonian Conservation Biology Institute’s Migratory Bird Center analyzed how songbirds are affected by both general noise and the acoustics of hard human-made surfaces in urban areas.

The post Urban songbirds adjust melodies to adapt to life in the big city, Smithsonian scientists find appeared first on Smithsonian Insider.

A box jellyfish from the Caribbean appears to have recently become established in the red mangroves of Florida near Boca Raton.

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Smithsonian Secretary Wayne Clough, left, talks with Carlos Jaramillo, scientist at the Smithsonian Tropical Research Institute in Panama, at a research site near the Panama […]

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Jeholopsyche liaoningensis is a new genus and species of flying insect from northeastern China, recently revealed in two new fossil specimens.

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Scientists from the Smithsonian and University of British Columbia have discovered a sensory organ in the chin of rorqual whales that communicates to the brain. It orchestrates the dramatic adjustments needed in jaw position and throat-pouch expansion to make lunge feeding successful

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“The Age of Plastic: Ingenuity + Responsibility” a public Smithsonian Symposium that will take an uncommon look at the most common of materials. On Thursday, June […]

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A July 12 news alert from NASA indicates a X1.4 class solar flare erupted from the center of the Sun, peaking July 12 at 12:52 P.M.

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By attaching tiny radio transmitters to more than 400 seeds, Patrick Jansen, scientist at the Smithsonian Tropical Research Institute and Wageningen University, and his colleagues found that 85 percent of the seeds were buried in caches by agoutis, common, house cat-sized rodents in tropical lowlands.

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A new study has unveiled how the tiny hummingbird adapts to flying in heavy rain.

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The goal of the project—the Smithsonian’s Tennenbaum Marine Observatories—is to monitor the ocean’s coastal ecosystems over a long period of time.

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Smithsonian Conservation Biology Institute scientists and collaborators have found that the island scrub-jay’s population on Santa Cruz Island—its only habitat—is significantly smaller than previously believed […]

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The remora's sucker disc is "one of the most remarkable and most highly modified skeletal structures among vertebrates."

The post New study proves the remora’s sucker disc is in fact a highly modified dorsal fin / Q&A with taxonomist David Johnson appeared first on Smithsonian Insider.

A century from now researchers will gather data from a forest in Maryland to see how, during the previous 100 years, varying levels of species […]

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Cheeseburgers. Ice cream. French fries. These are a few of the culprits, doctors warn us, responsible for atherosclerosis, a disease commonly known as hardening of […]

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