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Different packing motifs mediated by weak inter­actions and polymorphism in the crystal structures of five 2-(benzyl­idene)benzosuberone derivatives

The syntheses and crystal structures of five 2-benzyl­idene-1-benzosuberone [1-benzosuberone is 6,7,8,9-tetra­hydro-5H-benzo[7]annulen-5-one] derivatives, viz. 2-(4-meth­oxy­benzyl­idene)-1-benzosuberone, C19H18O2, (I), 2-(4-eth­oxy­benzyl­idene)-1-benzosuberone, C20H20O2, (II), 2-(4-benzyl­benzyl­idene)-1-benzosuberone, C25H22O2, (III), 2-(4-chloro­benzyl­idene)-1-benzosuberone, C18H15ClO, (IV) and 2-(4-cyano­benzyl­idene)-1-benzosuberone, C19H15NO, (V), are described. The conformations of the benzosuberone fused six- plus seven-membered ring fragments are very similar in each case, but the dihedral angles between the fused benzene ring and the pendant benzene ring differ somewhat, with values of 23.79 (3) for (I), 24.60 (4) for (II), 33.72 (4) for (III), 29.93 (8) for (IV) and 21.81 (7)° for (V). Key features of the packing include pairwise C—H⋯O hydrogen bonds for (II) and (IV), and pairwise C—H⋯N hydrogen bonds for (V), which generate inversion dimers in each case. The packing for (I) and (III) feature C—H⋯O hydrogen bonds, which lead to [010] and [100] chains, respectively. Weak C—H⋯π inter­actions consolidate the structures and weak aromatic π–π stacking is seen in (II) [centroid–centroid separation = 3.8414 (7) Å] and (III) [3.9475 (7) Å]. A polymorph of (I) crystallized from a different solvent has been reported previously [Dimmock et al. (1999) J. Med. Chem. 42, 1358–1366] in the same space group but with a packing motif based on inversion dimers resembling that seen in (IV) in the present study. The Hirshfeld surfaces and fingerprint plots for (I) and its polymorph are com­pared and structural features of the 2-benzyl­idene-1-benzosuberone family of phases are surveyed.




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Crystal structure, Hirshfeld analysis and a mol­ecular docking study of a new inhibitor of the Hepatitis B virus (HBV): ethyl 5-methyl-1,1-dioxo-2-{[5-(pentan-3-yl)-1,2,4-oxa­diazol-3-yl]meth­yl}-2H-1,2,6-thia­diazine-4-carboxyl­a

The title compound, C15H22N4O5S, was prepared via alkyl­ation of 3-(chloro­meth­yl)-5-(pentan-3-yl)-1,2,4-oxa­diazole in anhydrous dioxane in the presence of tri­ethyl­amine. The thia­diazine ring has an envelope conformation with the S atom displaced by 0.4883 (6) Å from the mean plane through the other five atoms. The planar 1,2,4-oxa­diazole ring is inclined to the mean plane of the thia­diazine ring by 77.45 (11)°. In the crystal, mol­ecules are linked by C—H⋯N hydrogen bonds, forming chains propagating along the b-axis direction. Hirshfeld surface analysis and two-dimensional fingerprint plots have been used to analyse the inter­molecular contacts present in the crystal. Mol­ecular docking studies were use to evaluate the title compound as a potential system that inter­acts effectively with the capsid of the Hepatitis B virus (HBV), supported by an experimental in vitro HBV replication model.




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Different packing motifs in the crystal structures of three mol­ecular salts containing the 2-amino-5-carb­oxy­anilinium cation: C7H9N2O2+·Cl−, C7H9N2O2+·Br− and C7H9N2O2+·NO3−·H2O

The syntheses and crystal structures of three mol­ecular salts of protonated 3,4-di­amino­benzoic acid, viz. 2-amino-5-carb­oxy­anilinium chloride, C7H9N2O2+·Cl−, (I), 2-amino-5-carb­oxy­anilinium bromide, C7H9N2O2+·Br−, (II), and 2-amino-5-carb­oxy­anilinium nitrate monohydrate, C7H9N2O2+·NO3−·H2O, (III), are described. The cation is protonated at the meta-N atom (with respect to the carb­oxy group) in each case. In the crystal of (I), carb­oxy­lic acid inversion dimers linked by pairwise O—H⋯O hydrogen bonds are seen and each N—H group forms a hydrogen bond to a chloride ion to result in (100) undulating layers of chloride ions bridged by the inversion dimers into a three-dimensional network. The extended structure of (II) features O—H⋯Br, N—H⋯Br and N—H⋯O hydrogen bonds: the last of these generates C(7) chains of cations. Overall, the packing in (II) features undulating (100) sheets of bromide ions alternating with the organic cations. Inter­molecular inter­actions in the crystal of (III) include O—H⋯O, O—H⋯(O,O), N—H⋯O, N—H⋯N and O—H⋯N links. The cations are linked into (001) sheets, and the nitrate ions and water mol­ecules form undulating chains. Taken together, alternating (001) slabs of organic cations plus anions/water mol­ecules result. Hirshfeld surfaces and fingerprint plots were generated to give further insight into the inter­molecular inter­actions in these structures. The crystal used for the data collection of (II) was twinned by rotation about [100] in reciprocal space in a 0.4896 (15):0.5104 (15) ratio.




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Ligand pathways in neuroglobin revealed by low-temperature photodissociation and docking experiments

A combined biophysical approach was applied to map gas-docking sites within murine neuroglobin (Ngb), revealing snapshots of events that might govern activity and dynamics in this unique hexacoordinate globin, which is most likely to be involved in gas-sensing in the central nervous system and for which a precise mechanism of action remains to be elucidated. The application of UV–visible microspectroscopy in crystallo, solution X-ray absorption near-edge spectroscopy and X-ray diffraction experiments at 15–40 K provided the structural characterization of an Ngb photolytic intermediate by cryo-trapping and allowed direct observation of the relocation of carbon monoxide within the distal heme pocket after photodissociation. Moreover, X-ray diffraction at 100 K under a high pressure of dioxygen, a physiological ligand of Ngb, unravelled the existence of a storage site for O2 in Ngb which coincides with Xe-III, a previously described docking site for xenon or krypton. Notably, no other secondary sites were observed under our experimental conditions.




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Evidence for binary Smc complexes lacking kite subunits in archaea

SMC complexes play a central role in chromosome organization in all domains of life. The bacterial Smc–ScpAB complex is a three-subunit complex composed of Smc, ScpA and ScpB. ScpA bridges the two ATPase domains of the Smc homodimer, while ScpB, which belongs to the kite family of proteins, interacts with ScpA. The three subunits are known to be equally important for the function of Smc–ScpAB in bacteria. From crystallographic and biochemical studies, evidence is provided that six archaeal ScpA proteins are unable to interact with the only putative ScpB found in these species. Structure-based sequence alignment reveals that these archaeal ScpAs lack the ScpB-binding segment that is commonly present in the middle of bacterial ScpA sequences, which is thus responsible for their inability to interact with ScpB. ScpA proteins lacking the ScpB-binding segment are found to prevail in archaea. Moreover, two archaeal ScpA proteins with a longer middle region also failed to bind their putative ScpB partner. Furthermore, all or most species belonging to five out of 14 euryarchaeotal orders contain Smc and ScpA but not a detectable ScpB homologue. These data support the notion that archaeal Smc-based complexes generally function as a two-subunit complex composed of only Smc and ScpA.




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Synchrotron X-ray diffraction investigation of the surface condition of artefacts from King Henry VIII's warship the Mary Rose

Synchrotron X-ray diffraction (XRD) measured on the XMaS beamline at the ESRF was used to characterize the alloy composition and crystalline surface corrosion of three copper alloy Tudor artefacts recovered from the undersea wreck of King Henry VIII's warship the Mary Rose. The XRD method adopted has a dynamic range ∼1:105 and allows reflections <0.002% of the height of major reflections in the pattern to be discerned above the background without smoothing. Laboratory XRD, scanning electron microscopy–energy dispersive spectroscopy, synchrotron X-ray fluorescence and X-ray excited optical luminescence–X-ray near-edge absorption structure were used as supporting techniques, and the combination revealed structural and compositional features of importance to both archaeology and conservation. The artefacts were brass links believed to be fragments of chainmail and were excavated from the seabed during 1981 and 1982. Their condition reflects very different treatment just after recovery, viz. complete cleaning and conservation, chemical corrosion inhibition and chloride removal only, and distilled water soaking only (to remove the chlorides). The brass composition has been determined for all three at least in the top 7 µm or so as Cu(73%)Zn(27%) from the lattice constant. Measurement of the peak widths showed significant differences in the crystallite size and microstrain between the three samples. All of the links are found to be almost chloride-free with the main corrosion products being spertiniite, sphalerite, zincite, covellite and chalcocite. The balance of corrosion products between the links reflects the conservation treatment applied to one and points to different corrosion environments for the other two.




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A routine for the determination of the microstructure of stacking-faulted nickel cobalt aluminium hydroxide precursors for lithium nickel cobalt aluminium oxide battery materials

The microstructures of six stacking-faulted industrially produced cobalt- and aluminium-bearing nickel layered double hydroxide (LDH) samples that are used as precursors for Li(Ni1−x−yCoxAly)O2 battery materials were investigated. Shifts from the brucite-type (AγB)□(AγB)□ stacking pattern to the CdCl2-type (AγB)□(CβA)□(BαC)□ and the CrOOH-type (BγA)□(AβC)□(CαB)□ stacking order, as well as random intercalation of water molecules and carbonate ions, were found to be the main features of the microstructures. A recursive routine for generating and averaging supercells of stacking-faulted layered substances implemented in the TOPAS software was used to calculate diffraction patterns of the LDH phases as a function of the degree of faulting and to refine them against the measured diffraction data. The microstructures of the precursor materials were described by a model containing three parameters: transition probabilities for generating CdCl2-type and CrOOH-type faults and a transition probability for the random intercalation of water/carbonate layers. Automated series of simulations and refinements were performed, in which the transition probabilities were modified incrementally and thus the microstructures optimized by a grid search. All samples were found to exhibit the same fraction of CdCl2-type and CrOOH-type stacking faults, which indicates that they have identical Ni, Co and Al contents. Different degrees of interstratification faulting were determined, which could be correlated to different heights of intercalation-water-related mass-loss steps in the thermal analyses.




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Effects of surface undulations on asymmetric X-ray diffraction: a rocking-curve topography study

Very asymmetric crystal diffraction was obtained from a finely polished silicon crystal set to reflect in Bragg diffraction at grazing incidence for the (333) reflection. The angle of incidence to achieve Bragg diffraction was varied between 1.08° and 0.33° by changing the X-ray energy from 8.100 to 8.200 keV. Topographic images obtained as the crystal was rocked were used to identify the effects of surface undulations, and the results are compared with dynamical X-ray diffraction calculations made with the Takagi–Taupin equations specialized to a surface having convex or concave features, as reported in an accompanying paper.




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Structure of an RNA helix with pyrimidine mismatches and cross-strand stacking

The structure of a 22-base-pair RNA helix with mismatched pyrimidine base pairs is reported. The helix contains two symmetry-related CUG sequences: a triplet-repeat motif implicated in myotonic dystrophy type 1. The CUG repeat contains a U–U mismatch sandwiched between Watson–Crick pairs. Additionally, the center of the helix contains a dimerized UUCG motif with tandem pyrimidine (U–C/C–U) mismatches flanked by U–G wobble pairs. This region of the structure is significantly different from previously observed structures that share the same sequence and neighboring base pairs. The tandem pyrimidine mismatches are unusual and display sheared, cross-strand stacking geometries that locally constrict the helical width, a type of stacking previously associated with purines in internal loops. Thus, pyrimidine-rich regions of RNA have a high degree of structural diversity.




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For first time, scientists prove locusts use vision to place their legs when walking

In their laboratory, scientists from the University of Cambridge, the University of Southampton and the Smithsonian Tropical Research Institute in Panama, observed as a number of adult locusts walked along a horizontal ladder. After covering the right or left eye of an insect, the scientists observed a significant increase in the error rate of rungs missed by the front leg on the side of the covered eye.

The post For first time, scientists prove locusts use vision to place their legs when walking appeared first on Smithsonian Insider.





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GPS and camera traps to replace radio antennas in tracking animals on Barro Colorado Island

On the Smithsonian Tropical Research Institute's Barro Colorado Island in the Panama Canal, staff members are taking down a network of seven tall Automated Radio Telemetry System towers used to track animals wearing radio-transmitters. Scientists on the island are switching to GPS and camera trap systems to produce more data with less infrastructure.

The post GPS and camera traps to replace radio antennas in tracking animals on Barro Colorado Island appeared first on Smithsonian Insider.




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Invasive Burmese pythons are taking a toll on Florida’s native birds

As researchers investigate the impact of the Burmese python in the Everglades, scientists from the Smithsonian Institution, South Florida Natural Resources Center and the University of Florida examined the snake’s predation of the area’s birds. They found that birds, including endangered species, accounted for 25 percent of the python’s diet in the Everglades.

The post Invasive Burmese pythons are taking a toll on Florida’s native birds appeared first on Smithsonian Insider.




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Scientists turn to social networking and citizen scientists to help keep track of amphibians

Any adventurer, hiker or backyard naturalist with a camera can help scientists survey and hopefully save the world’s amphibians thanks to a new social networking site that links “citizen scientists” with researchers tracking the decline of amphibians around the globe.

The post Scientists turn to social networking and citizen scientists to help keep track of amphibians appeared first on Smithsonian Insider.




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Stellar eclipse gives glimpse of exoplanet: New data reveals a ‘super-Earth’ next door, astronomically speaking

The far-out planet, named 55 Cancri e, is twice as big as Earth and nearly nine times more massive. It is most likely composed of rocky material, similar to Earth, supplemented with light elements such as water and hydrogen gas. Scientists estimate the planet’s surface is much hotter than ours: close to 2,700 degrees Celsius.

The post Stellar eclipse gives glimpse of exoplanet: New data reveals a ‘super-Earth’ next door, astronomically speaking appeared first on Smithsonian Insider.




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Unlocking the mysteries of Jefferson’s bible with high-tech analysis and microscopic testing

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.




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Our galaxy might hold thousands of ticking “time bombs”

New research shows that some old stars might be held up by their rapid spins, and when they slow down, they explode as supernovae. Thousands of these "time bombs" could be scattered throughout our Galaxy.

The post Our galaxy might hold thousands of ticking “time bombs” appeared first on Smithsonian Insider.




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Zoo celebrates birth of two Micronesian kingfishers, a species extinct in the wild

The Zoo’s Smithsonian Conservation Biology Institute in Front Royal, Va., is celebrating the recent hatching of two Micronesian kingfisher (Todiramphus c. cinnamominus) chicks, a female and male, born July 25 and Aug. 20, respectively.

The post Zoo celebrates birth of two Micronesian kingfishers, a species extinct in the wild appeared first on Smithsonian Insider.




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Hitchhiking snails fly from ocean to ocean

Just as people use airplanes to fly overseas, marine snails may use birds to fly over land,” said Mark Torchin, staff scientist at the Smithsonian.

The post Hitchhiking snails fly from ocean to ocean appeared first on Smithsonian Insider.




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Q&A: National Zoo veterinarian Suzan Murray is working to halt pandemic disease in hotspots around the world

Suzan Murray, chief veterinary medical officer at the Smithsonian’s National Zoological Park, recently returned from Hanoi, where she led a team of scientists training pathologists from Laos, Cambodia and Vietnam to better sample, recognize and detect wildlife diseases in hopes of preventing emerging pandemic disease.

The post Q&A: National Zoo veterinarian Suzan Murray is working to halt pandemic disease in hotspots around the world appeared first on Smithsonian Insider.




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Smithsonian research with DNA barcoding is making seafood substitution easier to catch

Both investigations were carried out through DNA analysis of fish tissue performed in a laboratory using a U.S. Food and Drug Administration protocol that originated largely at the Smithsonian’s National Museum of Natural History. DNA from the fish in question was identified by matching it against a database of DNA fish barcodes that again, has its origins at the Smithsonian.

The post Smithsonian research with DNA barcoding is making seafood substitution easier to catch appeared first on Smithsonian Insider.





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As they grow some squid change dramatically, making scientists cautious about naming new species

A specimen recently pulled from deep in the southwest Atlantic may represent a new species of squid, say scientist who have studied the animal’s unusual morphology. But then again, it may not…

The post As they grow some squid change dramatically, making scientists cautious about naming new species appeared first on Smithsonian Insider.





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SMA reveals giant star cluster in the making

W49A might be one of the best-kept secrets in our galaxy. This star-forming region shines 100 times brighter than the Orion nebula, but is so […]

The post SMA reveals giant star cluster in the making appeared first on Smithsonian Insider.




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Micronesian kingfisher chick hatches at the National Zoo’s Conservation Biology Institute

The Smithsonian Conservation Biology Institute rung in 2014 with the hatching of the most endangered species in its collection—a Micronesian kingfisher—Jan. 1. The chick, whose […]

The post Micronesian kingfisher chick hatches at the National Zoo’s Conservation Biology Institute appeared first on Smithsonian Insider.





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Maybe it’s safer riding a rhino. Genet expert poses new ideas on the mammal’s hitchhiking behavior

When some of the world’s largest mammals come your way, most animals steer clear. Not the genet. The small cat-like carnivore was captured on film […]

The post Maybe it’s safer riding a rhino. Genet expert poses new ideas on the mammal’s hitchhiking behavior appeared first on Smithsonian Insider.




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Squat lobsters: colorful kings of the ocean floor

Their flavor is a unique blend of lobster and shrimp say lovers of the savory South American crustaceans called “langostinos.” Simmered with garlic, lime juice, […]

The post Squat lobsters: colorful kings of the ocean floor appeared first on Smithsonian Insider.




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Asteroids: Breaking up is Hard to Do

Hundreds of thousands of asteroids are known to orbit our Sun at distances ranging from near the Earth to beyond Saturn. The most widely known […]

The post Asteroids: Breaking up is Hard to Do appeared first on Smithsonian Insider.




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Satellite tracking helps with curlew conservation

Ever heard the joke about flying in from Mexico, and boy, are my arms tired? Try telling that to the blackpoll warbler. Researchers recently tracked […]

The post Satellite tracking helps with curlew conservation appeared first on Smithsonian Insider.




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Smithsonian Environmental Research Center Marks 50 Years of Making a Difference

The world’s coasts are home to more than 70 percent of the human population and experience intense development as a result. The rate of environmental […]

The post Smithsonian Environmental Research Center Marks 50 Years of Making a Difference appeared first on Smithsonian Insider.




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Miniaturized GPS Tags Allow Tracking of Small Songbirds for first time

For the first time, researchers at the Smithsonian Conservation Biology Institute’s Migratory Bird Center have accurately tracked small migratory ovenbirds (Seiurus aurocapilla) to their tropical […]

The post Miniaturized GPS Tags Allow Tracking of Small Songbirds for first time appeared first on Smithsonian Insider.




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Making the Smithsonian’s New “Sidedoor” podcast series a reality

There’s something exciting and strange about having an idea. It can come suddenly. Unexpectedly. Randomly. Intensely. Ideas can uninvitingly appear full-forced and bright—like the cliché […]

The post Making the Smithsonian’s New “Sidedoor” podcast series a reality appeared first on Smithsonian Insider.



  • Art
  • History & Culture
  • Meet Our People
  • Science & Nature

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Audio not working at all on ThinkPad R30




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Mitochondrial-nuclear heme trafficking is regulated by GTPases in control of mitochondrial dynamics and ER contact sites [RESEARCH ARTICLE]

Osiris Martinez-Guzman, Mathilda M. Willoughby, Arushi Saini, Jonathan V. Dietz, Iryna Bohovych, Amy E. Medlock, Oleh Khalimonchuk, and Amit R. Reddi

Heme is a cofactor and signaling molecule that is essential for much of aerobic life. All heme-dependent processes in eukaryotes require that heme is trafficked from its site of synthesis in the mitochondria to hemoproteins located throughout the cell. However, the mechanisms governing the mobilization of heme out of the mitochondria, and the spatio-temporal dynamics of these processes, are poorly understood. Herein, using genetically encoded fluorescent heme sensors, we developed a live cell assay to monitor heme distribution dynamics between the mitochondrial inner-membrane, where heme is synthesized, and the mitochondrial matrix, cytosol, and nucleus. Surprisingly, heme trafficking to the nucleus is ~25% faster than to the cytosol or mitochondrial matrix, which are nearly identical, potentially supporting a role for heme as a mitochondrial-nuclear retrograde signal. Moreover, we discovered that the heme synthetic enzyme, 5-aminolevulinic acid synthase (ALAS), and GTPases in control of the mitochondrial dynamics machinery, Mgm1 and Dnm1, and ER contact sites, Gem1, regulate the flow of heme between the mitochondria and nucleus. Overall, our results indicate that there are parallel pathways for the distribution of bioavailable heme.




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Smithsonian hydrologist discovers that rainfall has dried up Panama’s drinking water

To understand the long-term effects of a prolonged tropical storm in the Panama Canal watershed, Robert Stallard, staff scientist at the Smithsonian Tropical Research Institute and research hydrologist at the U.S. Geological Survey, and Armando Ubeda, the LightHawk Mesoamerica program manager, organized four flights over the watershed to create a digital map of landslide scars.

The post Smithsonian hydrologist discovers that rainfall has dried up Panama’s drinking water appeared first on Smithsonian Insider.




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Wetlands sinking with human-built structures

Left to themselves, coastal wetlands can adapt to sea-level rise. But humans could be sabotaging some of their best defenses, according to a review paper […]

The post Wetlands sinking with human-built structures appeared first on Smithsonian Insider.





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See what connections your Mac is making via Terminal [script included]




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My Windows phone not working fine when connected to Wi-Fi!




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Smithsonian geophysicist Bruce Campbell explains his work of making a detailed radar map of the Moon

Bruce Campbell, of the Center for Earth and Planetary Studies at the Smithsonian's National Air and Space Museum, is at the National Radio Astronomy Observatory in Green Bank, W. Va., to make a radar map of the Moon.

The post Smithsonian geophysicist Bruce Campbell explains his work of making a detailed radar map of the Moon appeared first on Smithsonian Insider.




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Meet Our Scientist: Rachel Collin, an expert in the evolution and development of snails who is working in Panama

Meet Rachel Collin, a staff scientist and director of the Bocas Research Station at the Smithsonian Tropical Research Institute in Panama. Rachel studies the evolution of marine gastropods (snails) and oversees multiple disciplines of marine biology at the Collin Lab in Bocas del Toro.

The post Meet Our Scientist: Rachel Collin, an expert in the evolution and development of snails who is working in Panama appeared first on Smithsonian Insider.