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Orientational disorder of monomethyl-quinacridone investigated by Rietveld refinement, structure refinement to the pair distribution function and lattice-energy minimizations

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.




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Orientational disorder of mono­methyl-quinacridone investigated by Rietveld refinement, structure refinement to the pair-distribution function and lattice-energy minimizations

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.




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2-(2-Ethoxy-2-oxoacetamido)benzoic acid

The title compound, C11H11NO5, has a nearly planar geometry. In the crystal, the molecules are assembled into chains parallel to the [overline{1}11] direction by O—H...O and C—H...O hydrogen bonds.




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Structure of the 4-hydroxy-tetrahydrodipicolinate synthase from the thermoacidophilic methanotroph Methylacidiphilum fumariolicum SolV and the phylogeny of the aminotransferase pathway

Insights were obtained into the structure of the 4-hydroxy-tetrahydrodipicolinate synthase from the thermoacidophilic methanotroph Methylacidiphilum fumariolicum SolV and the phylogeny of the aminotransferase pathway for the biosynthesis of lysine.




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Crystal structure of the nucleoid-associated protein Fis (PA4853) from Pseudomonas aeruginosa

The crystal structure of Pseudomonas aeruginosa Fis is composed of an N-terminal flexible loop and a C-terminal helix–turn–helix motif.




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Characterization of the Pseudomonas aeruginosa T6SS PldB immunity proteins PA5086, PA5087 and PA5088 explains a novel stockpiling mechanism

The structure of the Pseudomonas aeruginosa T6SS PldB immunity protein PA5086 is reported at 1.9 Å resolution. Comparison of PA5086 with its homologs PA5087 and PA5088 showed great similarities in sequence and structure, but vast divergences in electrostatic potential surfaces.




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Structure of the Prx6-subfamily 1-Cys peroxiredoxin from Sulfolobus islandicus

Aerobic thermoacidophilic archaea belonging to the genus Sulfolobus harbor peroxiredoxins, thiol-dependent peroxidases that assist in protecting the cells from oxidative damage. Here, the crystal structure of the 1-Cys peroxiredoxin from Sulfolobus islandicus, named 1-Cys SiPrx, is presented. A 2.75 Å resolution data set was collected from a crystal belonging to space group P212121, with unit-cell parameters a = 86.8, b = 159.1, c = 189.3 Å, α = β = γ = 90°. The structure was solved by molecular replacement using the homologous Aeropyrum pernix peroxiredoxin (ApPrx) structure as a search model. In the crystal structure, 1-Cys SiPrx assembles into a ring-shaped decamer composed of five homodimers. This quaternary structure corresponds to the oligomeric state of the protein in solution, as observed by size-exclusion chromatography. 1-Cys SiPrx harbors only a single cysteine, which is the peroxidatic cysteine, and lacks both of the cysteines that are highly conserved in the C-terminal arm domain in other archaeal Prx6-subfamily proteins such as ApPrx and that are involved in the association of dimers into higher-molecular-weight decamers and dodecamers. It is thus concluded that the Sulfolobus Prx6-subfamily protein undergoes decamerization independently of arm-domain cysteines.




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Structure of the archaeal chemotaxis protein CheY in a domain-swapped dimeric conformation

Archaea are motile by the rotation of the archaellum. The archaellum switches between clockwise and counterclockwise rotation, and movement along a chemical gradient is possible by modulation of the switching frequency. This modulation involves the response regulator CheY and the archaellum adaptor protein CheF. In this study, two new crystal forms and protein structures of CheY are reported. In both crystal forms, CheY is arranged in a domain-swapped conformation. CheF, the protein bridging the chemotaxis signal transduction system and the motility apparatus, was recombinantly expressed, purified and subjected to X-ray data collection.




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Structure of the dihydrolipoamide succinyltransferase catalytic domain from Escherichia coli in a novel crystal form: a tale of a common protein crystallization contaminant

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.




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An extracellular domain of the EsaA membrane component of the type VIIb secretion system: expression, purification and crystallization

The membrane protein EsaA is a conserved component of the type VIIb secretion system. Limited proteolysis of purified EsaA from Staphylococcus aureus USA300 identified a stable 48 kDa fragment, which was mapped by fingerprint mass spectrometry to an uncharacterized extracellular segment of EsaA. Analysis by circular dichroism spectroscopy showed that this fragment folds into a single stable domain made of mostly α-helices with a melting point of 34.5°C. Size-exclusion chromatography combined with multi-angle light scattering indicated the formation of a dimer of the purified extracellular domain. Octahedral crystals were grown in 0.2 M ammonium citrate tribasic pH 7.0, 16% PEG 3350 using the hanging-drop vapor-diffusion method. Diffraction data were analyzed to 4.0 Å resolution, showing that the crystals belonged to the enantiomorphic tetragonal space groups P41212 or P43212, with unit-cell parameters a = 197.5, b = 197.5, c = 368.3 Å, α = β = γ = 90°.




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Wanted to do software engineering.




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What are the certificates to do for a cyber security job?




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Study aims to give endangered Shenandoah salamander better odds at survival

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.




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Dog bones reveal ecological history of California’s Channel Islands

A recent study of dog bones excavated from archaeological sites on the Channel Islands of California has cast new light on the past ecology of the islands and the impact that domestic dogs--brought to the islands by Native Americans more than 6,000 years ago—may have once had on the islands’ animals and ecosystems.

The post Dog bones reveal ecological history of California’s Channel Islands appeared first on Smithsonian Insider.




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Double Black-Hole Mystery: Dance Partners or Breakup Survivors?

Smithsonian astronomers have just discovered a rare example of a galaxy that appears to have a pair of giant black holes. Now they are trying to determine if those black holes are partners tied together by gravity, or if one of the two has been kicked out in a cosmic breakup.

The post Double Black-Hole Mystery: Dance Partners or Breakup Survivors? appeared first on Smithsonian Insider.




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Remains of William Taylor White (1837-1852) donated to Smithsonian with his coffin and clothing

White, who was a student at Columbian College from Accomack County, Va., died of pneumonia and complications from a mitral heart defect. When his coffin was unearthed, his identity was a deep mystery.

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Females shut down male-male sperm competition in leafcutter ants

“Two things appear to be going on here,” explains Jacobus Boomsma, professor at the University of Copenhagen and Research Associate at STRI. “Right after mating there is competition between sperm from different males. Sperm is expendable. Later, sperm becomes very precious to the female who will continue to use it for many years to fertilize her own eggs, producing the millions of workers it takes to maintain her colony.”

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Census reveals 1,200 howler monkeys living on Barro Colorado Island

Long before dawn on a recent morning, Katie Milton and a group of stalwart volunteers, each armed with flashlight and compass, spread out into the jungle to take up positions at 35 listening stations marked on maps of the island.

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New Zealand Embassy donates kiwi pair to National Zoo Breeding Science Center

Kiwis come to National Zoo. The Smithsonian’s National Zoo will be using a new kiwi pair donated by the New Zealand Embassy to establish a breeding science center. […]

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Pulverized planet dust might lie around double stars

NASA’s Spitzer Space Telescope recently spotted a surprisingly large amount of dust around three mature, close-orbiting star pairs. Where did the dust come from? Astronomers say it might be the aftermath of tremendous planetary collisions.

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Rapid Response telescope system spots first potentially hazardous asteroid

The Panoramic Survey Telescope & Rapid Response System (Pan-STARRS) PS1 telescope has discovered an asteroid about 150 feet in diameter that will come within 4 million miles of Earth in mid-October.

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Coral bleaching event caused by warming ocean waters is documented in Panama

Scientists and local dive operators first noticed coral bleaching in the waters surrounding Isla Colon, in Panama’s Bocas del Toro province in July. Smithsonian staff scientist Nancy Knowlton and colleagues documented an extensive bleaching event in late September.

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Turkey’s trip to table: Domesticating North America’s largest fowl

The turkey has become synonymous with Thanksgiving in the United States. But when exactly where turkeys first domesticated? And where? Bruce Smith, senior archeologist at the Smithsonian’s National Museum of Natural History has the answers.

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New species of bat named from central coastal Ecuador

A diminutive bat with cinnamon-brown coloring collected in 1979 in Ecuador by mammalogist Don Wilson of the Smithsonian’s National Museum of Natural History represents a new species a recent paper in the journal “Mammalian Biology” has revealed.

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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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Skeletal casts of early hominin ancestor from Africa donated to National Museum of Natural History

A. sediba was discovered in 2008 in the Malapa Cave at the Cradle of Humankind World Heritage Site located outside Johannesburg.

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Whale sharks featured in award-winning documentary following the work of Tropical Research Institute’s Héctor Guzman

The awarded film features STRI marine biologist Héctor M. Guzman diving with a group of five whale sharks while traveling in the Tropical Eastern Pacific. In the video, Guzmán tags a radiotransmitter to one of the sharks in order to follow its voyages.

The post Whale sharks featured in award-winning documentary following the work of Tropical Research Institute’s Héctor Guzman appeared first on Smithsonian Insider.




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Alarming number of fledgling, suburban catbirds fall prey to domestic cats, study finds

Smithsonian scientists report fledgling catbirds in suburban habitats are at their most vulnerable stage of life, with almost 80 percent killed by predators before they reach adulthood. Almost half of the deaths were connected to domestic cats.

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Ancient bond between humans and dogs revealed in isotopic signatures of their bones

In recent research on Santa Rosa Island off the coast of Southern California, isotope readings of carbon and nitrogen found in the bones of Chumash Indians and domestic dogs excavated from archaeological sites show that both humans and dogs have nearly identical signatures of stable isotopes.

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Don’t pick a fight with a eunuch spider. It has nothing to lose

In a recent study of the mating behavior of these Asian spiders, researchers found that 87.5 percent of males had both palps amputated during copulation.

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Stranding records are faithful reflection of live whale and dolphin populations, new study reveals

By compiling and comparing long-term data from stranding records and visual sighting records, both taken from nearly every ocean basin in the world, Pyenson verified that stranding records “faithfully reflect the number of species and the relative abundance” found in live surveys.

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Charles Doolittle Walcott (1850-1927) family campsite in the Canadian Rockies

Collecting trips for Charles Doolittle Walcott (1850-1927), paleontologist and fourth Secretary of the Smithsonian Institution, were often a family affair. This 1910 photograph shows their […]

The post Charles Doolittle Walcott (1850-1927) family campsite in the Canadian Rockies appeared first on Smithsonian Insider.



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Green-headed Tanager (Tangara seledon) of east-central South America

A description and photos of the green-headed tanager (Tangara seledon), a bird native to east-central South America, can be found in the Species of the […]

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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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New dinosaur species named from hatchling fossil donated to National Museum of Natural History

The fossil represents the youngest nodosaur ever discovered, and the only known specimen of a new genus and species of dinosaur that lived approximately 110 million years ago during the Early Cretaceous Era.

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Dodo bird a resilient island survivor before the arrival of humans, study reveals

A new study on the dodo’s island home of Mauritius in the Indian Ocean, paints a picture of this unusual bird as an intrepid survivor on par with the giant tortoise for its resiliency.

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“Molynocoelia erwini,” a new species of fruit fly from Ecuador

Molynocoelia erwini, is a new species of fruit fly from Ecuador recently described by USDA entomologist Allen Norrbom, who works in the Systematic Entomology Laboratory […]

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Why did the tortoise cross the road? A recent study indicates few do.

Scientists studying genetic variation and gene flow in a population of tortoises (Gopherus agassizii) in California’s Mojave Desert, were surprised recently to discover that two roads built in the desert in the 1970s had a noticeable impact on the population’s genetic structure.

The post Why did the tortoise cross the road? A recent study indicates few do. appeared first on Smithsonian Insider.




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New image of the star-forming region 30 Doradus, also known as the Tarantula Nebula

To celebrate its 22nd anniversary in orbit, the Hubble Space Telescope has released a dramatic new image of the star-forming region 30 Doradus, also known […]

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$35-million donation will build new dinosaur hall at National Museum of Natural History

The National Museum of Natural History will construct a new dinosaur exhibition hall made possible by a $35 million donation from David H. Koch, executive vice president of Koch Industries and philanthropist.

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Ships need to slow down for whales in Gulf of Panama, scientists advise

Researchers from the Smithsonian Tropical Research Institute are recommending that Panama adopt revised traffic patterns and slower speeds for vessels crossing the Gulf of Panama to reduce the risk of collisions between ships and whales.

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Today’s domestic turkeys are genetically distinct from wild ancestors

What scientists found was that the domestic turkey that ends up on the dinner table exhibits less genetic variation than its ancestral wild counterparts, which were first domesticated in 800 B.C..

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Smithsonian launches Global Marine Biodiversity Project with $10 million donation

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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Earth-like planets discovered right next door to Earth

Astronomers at the Harvard-Smithsonian Center for Astrophysics have found that six percent of red dwarf stars have habitable, Earth-sized planets and the closest could be just 13 light-years away!

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New study proves the remora’s sucker disc is in fact a highly modified dorsal fin / Q&A with taxonomist David Johnson

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

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Human shadow cast over the Caribbean slows coral growth

Striking Caribbean sunsets occur when particles in the air scatter incoming sunlight. But a particulate shadow over the sea may have effects underwater. A research […]

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Polar bears in a warming world: Q&A with Don Moore of the National Zoo

All bear species except for one live in either temperate or tropical woodlands. Only the polar bear is a stranger to the forest, living and […]

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Chandra X-ray Observatory turns up black hole bonanza in galaxy next door

Using data from NASA’s Chandra X-ray Observatory, astronomers have discovered an unprecedented bonanza of black holes in the Andromeda Galaxy, one of the nearest galaxies […]

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