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At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Understanding the Re-entrant Phase Transition in a Non-magnetic Scheelite

We report the stereochemical activity of lone pair electrons plays a central role in determining the structural and electronic properties of both chemically simple materials such as H 2 O, as well as more complex condensed phases such as photocatalysts or thermoelectrics. TlReO 4 is a rare example of a non-magnetic material exhibiting a re-entrant phase transition and emphanitic behavior in the long-range structure. Here, we describe the role of the Tl + 6s 2 lone pair electrons in these unusual phase transitions and illustrate its tunability by chemical doping, which has broad implications for functional materials containing lone pair bearing cations. First-principles density functional calculations clearly show the contribution of the Tl + 6s 2 in the valence band region. Local structure analysis, via neutron total scattering, revealed that changes in the long-range structure of TlReO 4 occur due to changes in the correlation length of the Tl + lone pairs. This has a significant effect on the anion interactions, with long-range ordered lone pairs creating a more densely packed structure. This resulted in a trade-off between anionic repulsions and lone pair correlations that lead to symmetry lowering upon heating in the long-range structure, whereby lattice expansion was necessary for the Tl + lone pairs to become highly correlated. Similarly, introducing lattice expansion through chemical pressure allowed long-range lone pair correlations to occur over a wider temperature range, demonstrating a method for tuning the energy landscape of lone pair containing functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Mutation of active site glutamate in serine hydroxymethyltransferase allows trapping a reactive intermediate: a combined neutron and X-ray crystallography study

Serine hydroxymethyltransferase (SHMT) is a pyridoxal-5′-phosphate (PLP) dependent enzyme that catalyzes a chemical transformation essential for the one-carbon (1C) metabolism. SHMT reversibly converts L-Ser into Gly and transfers a 1C unit to tetrahydrofolate (THF) to give 5,10-methylene-THF (5,10-MTHF). 5,10-MTHF, a 1C-unit donor, plays a crucial role in the downstream biomolecular syntheses required for the cell homeostasis and proliferation. SHMT is a prominent target for the drug discovery to battle bacterial and parasitic infections, and to treat various types of cancer. SHMT-catalyzed chemistry is governed by the general acid-base catalysis. Knowledge of the catalytic mechanism can aid drug design but can only be achieved when the atomic details of each reaction step are mapped, including accurate determination of hydrogen atom positions. Here we utilized the inactive E53Q mutant of Thermus thermophilus ( Tth ) SHMT to directly determine protonation states with room-temperature neutron crystallography and to capture a reactive intermediate containing the PLP-L-Ser external aldimine and THF in the enzyme active site. We observed protonation of the Schiff base nitrogen (N SB ) in the PLP internal aldimine but no change in the protonation states of other ionizable PLP groups and active site residues compared to wild-type Tth SHMT. X-ray structural analysis of the ternary intermediate complex E53Q-Ser-THF that eluded previous structural characterization shows the strategic positioning of the E53Q side chain in close proximity to the external aldimine and THF and reinforces the proposed role for E53 as the driver of proton transfer events along the reaction pathway.

Drago, Victoria N. [Oak Ridge National Laboratory ↗
DOE OSTI2016

Nanocrystalline CuInSSe thin films by chemical bath deposition technique

Crystalline CuInSSe thin films have been deposited on glass substrate by chemical bath deposition technique. The CuCl{sub 2}, InCl{sub 3}, thiourea and SeO{sub 2} were used as source materials for the Cu{sup 2+}, In{sup 3+}, S{sup 2−} and Se{sup 2−} ions and the Cu/In ratio was kept at 1.0. EDC was used as a complexing agent. The XRD, Scanning Electron Microscope (SEM), Energy Dispersive Analysis of X-Ray (EDAX) and Optical transmission studies were used for structural analysis, surface morphology, elemental analysis and optical band gap, of the grown thin films respectively. The deposition parameters such as pH, deposition temperature and deposition time were optimized.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

The structural properties of Zr-based bulk metallic glasses subjected to high pressure torsion at different temperatures

The structural properties of a Zr{sub 62}Cu{sub 22}Al{sub 10}Fe{sub 5}Dy{sub 1} bulk metallic glasses were investigated. Cylindrical rods of the Zr{sub 62}Cu{sub 22}Al{sub 10}Fe{sub 5}Dy{sub 1} BMG were subjected to high pressure torsion at temperatures of 20°C and 150°C. X-ray diffraction, transmission electron microscopy were used to determine peculiarities of the modified structure. Analysis of fracture surfaces, nanohardness measurements were conducted to investigate the influence of structural changes on mechanical behavior of processed samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Short- to Intermediate-Range Structure, Transport, and Thermophysical Properties of LiF–NaF–ZrF4 Molten Salts

LiF–NaF–ZrF 4 multicomponent molten salts are identified as promising candidates for coolant salts in molten salt reactors and advanced high-temperature reactors. This study focused on low-melting point salt compositions of interest: 38LiF–51NaF–11ZrF 4 , 42LiF–29NaF–29ZrF 4 , and 26LiF–37NaF–37ZrF 4 . Ab-initio molecular dynamics (AIMD) calculations were performed and compared with available experimental data to assess the ability of rigid ion models (RIM) to reproduce short- to intermediate-range structure, transport, and thermophysical properties of the LiF–NaF–ZrF 4 salt mixtures. It is found that as ZrF 4 mol% increases, the average cation–anion coordination number (CN) of monovalent cations (Li + , Na + ) obtained from RIM calculations decreases, while multivalent Zr 4+ CN varied from 15% to 19% in comparison to corresponding AIMD values. In addition, RIM is found to predict the existence of 7, 8, and 9 coordinated fluorozirconate complexes, while AIMD and the available experimental data showed an occurrence of 6, 7, and 8 coordinated complexes in the melt. The intermediate-range structure analysis revealed that while the RIM parameters are able to reproduce a local structure for lower ZrF 4 mol% salts such as in 38LiF–51NaF–11ZrF 4 , an extensive fluorozirconate network formation is observed in RIM simulations for higher ZrF 4 mol% compositions. The network generated by RIM parameters is found to be mainly connected by “corner-sharing” fluorozirconate complexes as opposed to both “edge-sharing” and “corner-sharing” connectively portrayed by AIMD. It is found that a close agreement between AIMD and the RIM salt structure for the 11-mol% ZrF 4 salt resulted in good agreement in the calculated Zr diffusivities and the viscosity values. However, due to the inaccurate short- to intermediate-range structure prediction by RIM for higher ZrF 4 mol% compositions, thermophysical properties such as densities and heat capacity differ by up to 26% and 27%, respectively, upon comparison with AIMD and experimental values. Also, the network-dominated properties such as diffusion coefficients and viscosities differed by up to two and three orders of magnitude, respectively. This study signifies the importance of accurate salt structure generation for an accurate prediction of transport and thermophysical properties of multicomponent molten salts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Extraordinary suppression of carrier scattering in large area graphene oxide films

In this study, we find that thermal treatment in ethanol vapor has a remarkable suppression effect of carrier scattering occurring between reduced graphene oxide (rGO) flakes in large area films. We observe excellent electrical properties such as high carrier mobility (∼5 cm{sup 2}/Vs) and low sheet resistance (∼40 KΩ/□) for the rGO films. From the electrical conductivity analysis of large area rGO films using two-dimensional variable range hopping model and structural analysis using Raman spectra measured from the rGO films, we reveal that the significant effect is caused by the expansion of conjugated π-electron system in rGO flake due to the efficient restoration of graphitic structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Thermally evaporated mechanically hard tin oxide thin films for opto-electronic apllications

Tungsten doped tin oxide (WTO) and Molybdenum doped tin oxide (MoTO) thin film were deposited on corn glass by thermal evaporation method. The films were annealed at 350°C for one hour. Structural analysis using Xray diffraction data shows both the films are polycrystalline in nature with monoclinic structure of tin oxide, Sn{sub 3}O{sub 4}, corresponding to JCPDS card number 01-078-6064. SEM photograph showed that both the films have spherical grains with size in the range of 20–30 nm. Compositional analysis was carried out using EDS which reveals the presence of Sn, O and the dopant Mo/W only thereby indicating the absence of any secondary phase in the films. The films are found to contain nearly 6 wt% of Mo, 8 wt% of W as dopants respectively. The transmission pattern for both the films in the spectral range 200 – 2000 nm shows that W doping gives a transparency of nearly 80% from 380 nm onwards while Mo doping has less transparency of 39% at 380nm. Film hardness measurement using Triboscope shows a film hardness of about 9–10 GPa for both the films. It indicates that W or M doping in tin oxide provides the films the added advantage of withstanding the mechanical wear and tear due to environmental fluctuations By optimizing the optical and electrical properties, W/Mo doped tin oxide films may be explored as window layers in opto-electronic applications such as solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2022

NaCo 2 (SeO 3 ) 2 (OH): competing magnetic ground states of a new sawtooth structure with 3d 7 Co 2+ ions

While certain magnetic sublattices have long been known theoretically to give rise to emergent physics via competing magnetic interactions and quantum effects, finding such configurations in real materials is often deeply challenging. Here we report the synthesis and characterization of a new such material, NaCo 2 (SeO 3 ) 2 (OH) which crystallizes with a highly frustrated sublattice of sawtooth Co 2+ chains. Single crystals of NaCo 2 (SeO 3 ) 2 (OH) were synthesized using a low-temperature hydrothermal method. X-ray single crystal structure analysis reveals that the material crystallizes in orthorhombic space group of Pnma (no. 62). Its crystal structure exhibits one-dimensional chains of corner-sharing isosceles triangles that are made of two crystallographically distinct 3d 7 Co 2+ sites (Co(1) and Co(2)). The chains run along the b-axis and are interconnected via [SeO 3 ] groups to form a three-dimensional structure mediating super-exchange interactions. The temperature dependent magnetization data show a ferromagnetic-like (FM) transition at 11 K (T 1 ) followed by an antiferromagnetic (AFM) transition at about 6 K (T 2 ). Neutron-powder diffraction measurements reveal that at T 1 = 11 K only the Co(2) site orders magnetically, forming ferromagnetic zigzag chains along the b-axis. Below T 2 = 6 K, both Co(1) and Co(2) sites order in a nearly orthogonal configuration, with Co(1) moments lying inside the plane of the sawtooth chain while Co(2) moments cant out of the plane. The canting of the magnetic moments leads to a net ferromagnetic component along b-axis, parallel to the chain direction. The ordered moments are fully compensated in the ac-plane. Inelastic neutron scattering measurements reveal crystal field excitations that are consistent with the presence of a spin–orbital entangled pseudo-spin state J eff = 1/2 for the Co 2+ ions. Low-energy spin-wave excitations are observed below the second magnetic transition. The analysis of powder excitation spectrum suggests complex exchange interactions that go beyond a Heisenberg Hamiltonian model with nearest neighbor couplings. Our results demonstrate the richness of the magnetic properties of sawtooth-type structures and encourage the study of similar structures with different oxyanion groups.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Structural and Functional Divergence of the Aldolase Fold in Toxoplasma gondii

Parasites of the phylum Apicomplexa are highly successful pathogens of humans and animals worldwide. As obligate intracellular parasites, they have significant energy requirements for invasion and gliding motility that are supplied by various metabolic pathways. Aldolases have emerged as key enzymes involved in these pathways, and all apicomplexans express one or both of fructose 1,6-bisphosphate (F16BP) aldolase and 2-deoxyribose 5-phosphate (dR5P) aldolase (DERA). Intriguingly, Toxoplasma gondii, a highly successful apicomplexan parasite, expresses F16BP aldolase (TgALD1), d5RP aldolase (TgDERA), and a divergent dR5P aldolase-like protein (TgDPA) exclusively in the latent bradyzoite stage. While the importance of TgALD1 in glycolysis is well established and TgDERA is also likely to be involved in parasite metabolism, the detailed function of TgDPA remains elusive. Here, to gain mechanistic insight into the function of different T. gondii aldolases, we first determined the crystal structures of TgALD1 and TgDPA. Structural analysis revealed that both aldolases adopt a TIM barrel fold accessorized with divergent secondary structure elements. Structural comparison of TgALD1 and TgDPA with members of their respective enzyme families revealed that, while the active-site residues are conserved in TgALD1, key catalytic residues are absent in TgDPA. Consistent with this observation, biochemical assays showed that, while TgALD1 was active on F16BP, TgDPA was inactive on dR5P. In conclusion, intriguingly, both aldolases are competent to bind polymerized actin in vitro. Altogether, structural and biochemical analyses of T. gondii aldolase and aldolase-like proteins reveal diverse functionalization of the classic TIM barrel aldolase fold.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Compositional dependence of disordered structures in Na½Bi½TiO3-BaTiO3 solid solutions

Highlights: • Diffuse X-ray scattering collected from 4 compositions of Na{sub ½}Bi{sub ½}TiO{sub 3}-x%BaTiO{sub 3}. • Oxygen octahedral tilts, atomic displacements and modulations existed. • All local disordered structures evolved across the morphotropic phase boundary. - Abstract: Disordered structures contribute to the relaxor ferroelectric properties of the lead-free system Na{sub ½}Bi{sub ½}TiO{sub 3}-(x)%BaTiO{sub 3}. Such structures are difficult to characterize with conventional structural analysis techniques. Here, diffuse X-ray scattering was used to analyze the disordered structures from four single-crystals of Na{sub ½}Bi{sub ½}TiO{sub 3}-(x)%BaTiO{sub 3}, with compositions of (x)% = 0%, 4%, 9% and 17%. Such a range of compositions allowed a distinction between the structures that occur across the morphotropic phase boundary, where enhanced electro-mechanical properties have been reported. Throughout the compositional range, the resulting diffuse scattering showed the modification of correlated atomic displacements, transformation of planar defects in the oxygen octahedral tilt-systems, and the presence of modulations of approximately 10 unit cells. The results reported here demonstrate an evolution of the short-range structures across the morphotropic phase boundary that may underpin the electro-mechanical properties of Na{sub ½}Bi{sub ½}TiO{sub 3}-(x)%BaTiO{sub 3}. This information will ultimately assist in tailoring disordered structures for next-generation piezoelectric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Structural and Functional Characterization of Aerobactin Synthetase IucA from a Hypervirulent Pathotype of Klebsiella pneumoniae

Iron is a vital mineral nutrient required by virtually all life forms to prosper; pathogenic bacteria are no exception. Despite the abundance of iron within the human host, highly regulated iron physiology can result in exceedingly low levels of iron bioavailable to prospective invading bacteria. To combat this scarcity of iron, many pathogenic bacteria have acquired specific and efficient iron acquisition systems, which allow them to thrive in iron-deficient host environments. One of the more prominent bacterial iron acquisition systems involves the synthesis, secretion, and reuptake of small-molecule iron chelators known as siderophores. Aerobactin, a citrate-hydroxamate siderophore originally isolated nearly 50 years ago, is produced by a number of pathogenic Gram-negative bacteria. Aerobactin has recently been demonstrated to play a pivotal role in mediating the enhanced virulence of a particularly invasive pathotype of Klebsiella pneumoniae (hvKP). Toward further understanding of this key virulence factor, we report the structural and functional characterization of aerobactin synthetase IucA from a strain of hvKP. The X-ray crystal structures of unliganded and ATP-bound forms of IucA were solved, forming the foundation of our structural analysis. Small angle X-ray scattering (SAXS) data suggest that, unlike its closest structurally characterized homologues, IucA adopts a tetrameric assembly in solution. Finally, we employed activity assays to investigate the substrate specificity and determine the apparent steady-state kinetic parameters of IucA.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Thermoelectric Properties of CoAsSb: An Experimental and Theoretical Study

Polycrystalline samples of CoAsSb were prepared by annealing a stoichiometric mixture of the elements at 1073 K for two weeks. Synchrotron powder X-ray diffraction refinement indicated that CoAsSb adopts arsenopyrite-type structure with space group P21/c. Sb vacancies were observed both by elemental and structural analysis, which indicate CoAsSb0.883 composition. CoAsSb was thermally stable up to 1073 K without structure change, but decomposed at 1168 K. Thermoelectric properties were measured from 300 to 1000 K on a dense pellet. Electrical resistivity measurements revealed that CoAsSb is a narrow-band-gap semiconductor. The negative Seebeck coefficient indicated that CoAsSb is an n-type semiconductor, with the maximum value of -132.42 μV/K at 450 K. The overall thermal conductivity is between 2.9 W/m K and 6.0 W/m K in the temperature range of 300-1000 K, and the maximum value of figure of merit, zT, reaches 0.13 at 750 K. First principles calculations of the electrical resistivity and Seebeck coefficient confirmed n-type semiconductivity, with a calculated maximum Seebeck coefficient of -87 μV/K between 900 and 1000 K. The difference between experimental and calculated Seebeck coefficient was attributed to the Sb vacancies in the structure. The calculated electronic thermal conductivity is close to the experimental total thermal conductivity, and the estimated theoretical zT based solely on electronic thermal conductivity agrees with experimental values in the high temperature range, above 800 K. The effect of Sb vacancies on the electronic and transport properties are discussed.

Tan, Xiaoyan (ORCID:0000000217428252)↗
DOE OSTI2018

Redox-Active vs Redox-Innocent: A Comparison of Uranium Complexes Containing Diamine Ligands

Here uranium complexes ( Mes DAE) 2 U(THF) ( 1-DAE ) and Cp 2 U( Mes DAE) ( 2-DAE ) ( Mes DAE = [ArN-CH 2 CH 2 -NAr]; Ar = 2,4,6-trimethylphenyl (Mes)), bearing redox-innocent diamide ligands, have been synthesized and characterized for a full comparison with previously published, redox-active diimine complexes, ( Mes DAB Me ) 2 U(THF) ( 1-DAB ) and Cp 2 U( Mes DAB Me ) ( 2-DAB ) ( Mes DAB Me = [ArN=C(Me)C(Me)=NAr]; Ar = Mes). These redox-innocent analogues maintain an analogous steric environment to their redox-active ligand counterparts to facilitate a study aimed at determining the differing electronic behavior around the uranium center. Structural analysis by X-ray crystallography showed 1-DAE and 2-DAE have a structural environment very similar to 1-DAB and 2-DAB , respectively. The main difference occurs with coordination of the ene-backbone to the uranium center in the latter species. Electronic absorption spectroscopy reveals these new DAE complexes are nearly identical to each other. X-ray absorption spectroscopy suggests all four species contain +4 uranium ions. The data also indicates that there is an electronic difference between the bis(diamide)-THF uranium complexes as opposed to those that only contain one diamide and two cyclopentadienyl rings. Finally, magnetic measurements reveal that all complexes display temperature-dependent behavior consistent with uranium(IV) ions that do not include ligand radicals. Overall, this study determines that there is no significant bonding difference between the redox-innocent and redox-active ligand frameworks on uranium. Furthermore, there are no data to suggest covalent bonding character using the latter ligand framework on uranium, despite what is known for transition metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

γ-Fe 2 O 3 Nanocrystalline Microspheres with Hybrid Behavior of Battery-Supercapacitor for Superior Lithium Storage

Maghemite (γ-Fe2O3) nanocrystalline microspheres (MNMs) self-assembled with 52 nm nanocrystals bridged with FeOOH around grain boundaries were formed by solvothermal reaction and thermal oxidation. The unique architecture endows the MNMs with the lithium storage behavior of a hybrid battery-supercapacitor electrode: initial charge capacity of 1060 mAh g–1 at the 100 mA g–1 rate, stable cyclic capacity of 1077.9 mAh g–1 at the same rate after 140 cycles, and rate capability of 538.8 mAh g–1 at 2400 mA g–1. This outstanding performance was attributed to the nanocrystal superiority, which shortens the Li+ diffusion paths. The mechanism of this hybrid anode material was investigated with experimental measurements and structural analysis. The results indicate that at the first discharge, the MNM nanocrystal microsphere, whose structure can buffer the volume change that occurs during lithiation/delithiation, goes through four stages: Li+ insertion in cation vacancies, spinel-to-rocksalt transformation, Li+ intercalation of Li1.75+xFe2O3 nanocrystals, and interfacial Li storage around nanocrystal boundaries. Only the latter two stages were reversible at and after the second charging/discharging cycle, exhibiting the hybrid behavior of a battery-supercapacitor with superior lithium storage.

ferric oxide↗
DOE OSTI2021

Atomic scale crystal field mapping of polar vortices in oxide superlattices

Polar vortices in oxide superlattices exhibit complex polarization topologies. Using a combination of electron energy loss near-edge structure analysis, crystal field multiplet theory, and first-principles calculations, we probe the electronic structure within such polar vortices in [(PbTiO 3 ) 16 /(SrTiO 3 ) 16 ] superlattices at the atomic scale. The peaks in Ti L-edge spectra shift systematically depending on the position of the Ti 4+ cations within the vortices i.e., the direction and magnitude of the local dipole. First-principles computation of the local projected density of states on the Ti 3d orbitals, together with the simulated crystal field multiplet spectra derived from first principles are in good agreement with the experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Structure and magnetic properties of Ni-doped AlN films

We report the crystal structure and magnetic properties of Al{sub 1-x}Ni{sub x}N films with 0 {<=} x {<=} 0.032 deposited on Si (100) substrates by radio frequency reactive sputtering. X-ray diffractometry, x-ray photoemission spectroscopy, and x-ray absorption fine structure analysis clearly showed that Ni atoms were successfully incorporated into AlN, while the crystal structure of the films was maintained. All the doped samples exhibited ferromagnetism both at 5 K and 300 K. The saturation magnetizations (M{sub s}) and coercive fields (H{sub c}) tended to decrease as Ni concentration increased from 0.019 to 0.032, the maximum M{sub s} obtained at 5 K and 300 K were about 0.025 and 0.014 emu/g, respectively, and the corresponding H{sub c} were 208 and 60 Oe. Temperature dependence of remanent magnetization showed that the ferromagnetic transition temperature was beyond 300 K.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Hard magnetic property enhancement of Co{sub 7}Hf-based ribbons by boron doping

Hard magnetic property enhancement of melt spun Co{sub 88}Hf{sub 12} ribbons by boron doping is demonstrated. B-doping could not only remarkably enhance the magnetic properties from energy product ((BH){sub max}) of 2.6 MGOe and intrinsic coercivity ({sub i}H{sub c}) of 1.5 kOe for B-free Co{sub 88}Hf{sub 12} ribbons to (BH){sub max} = 7.7 MGOe and {sub i}H{sub c} = 3.1 kOe for Co{sub 85}Hf{sub 12}B{sub 3} ribbons but also improve the Curie temperature (T{sub C}) of 7:1 phase. The (BH){sub max} value achieved in Co{sub 85}Hf{sub 12}B{sub 3} ribbons is the highest in Co-Hf alloy ribbons ever reported, which is about 15% higher than that of Co{sub 11}Hf{sub 2}B ribbons spun at 16 m/s [M. A. McGuire, O. Rios, N. J. Ghimire, and M. Koehler, Appl. Phys. Lett. 101, 202401 (2012)]. The structural analysis confirms that B enters the orthorhombic Co{sub 7}Hf (7:1) crystal structure as interstitial atoms, forming Co{sub 7}HfB{sub x}, in the as-spun state. Yet B may diffuse out from the 7:1 phase after post-annealing, leading to the reduction of Curie temperature and the magnetic properties. The uniformly refined microstructure with B-doping results in high remanence (B{sub r}) and improves the squareness of demagnetization curve. The formation of interstitial-atom-modified Co{sub 7}HfB{sub x} phase and the microstructure refinement are the main reasons to give rise to the enhancement of hard magnetic properties in the B-containing Co{sub 7}Hf-based ribbons.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structure of a 28.5 kDa duplex-embedded G-quadruplex system resolved to 7.4 Å resolution with cryo-EM

Genomic regions with high guanine content can fold into non-B form DNA four-stranded structures known as G-quadruplexes (G4s). Extensive in vivo investigations have revealed that promoter G4s are transcriptional regulators. Little structural information exists for these G4s embedded within duplexes, their presumed genomic environment. Here, we report the 7.4 Å resolution structure and dynamics of a 28.5 kDa duplex-G4-duplex (DGD) model system using cryo-EM, molecular dynamics, and small-angle X-ray scattering (SAXS) studies. The DGD cryo-EM refined model features a 53° bend induced by a stacked duplex-G4 interaction at the 5’ G-tetrad interface with a persistently unstacked 3’ duplex. The surrogate complement poly dT loop preferably stacks onto the 3’ G-tetrad interface resulting in occlusion of both 5’ and 3’ tetrad interfaces. Structural analysis shows that the DGD model is quantifiably more druggable than the monomeric G4 structure alone and represents a new structural drug target. Our results illustrate how the integration of cryo-EM, MD, and SAXS can reveal complementary detailed static and dynamic structural information on DNA G4 systems.

59 BASIC BIOLOGICAL SCIENCES↗