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At least 631 records · Page 35

The crystal structure of bacteriophage λ RexA provides novel insights into the DNA binding properties of Rex-like phage exclusion proteins

Abstract RexA and RexB function as an exclusion system that prevents bacteriophage T4rII mutants from growing on Escherichia coli λ phage lysogens. Recent data established that RexA is a non-specific DNA binding protein that can act independently of RexB to bias the λ bistable switch toward the lytic state, preventing conversion back to lysogeny. The molecular interactions underlying these activities are unknown, owing in part to a dearth of structural information. Here, we present the 2.05-Å crystal structure of the λ RexA dimer, which reveals a two-domain architecture with unexpected structural homology to the recombination-associated protein RdgC. Modelling suggests that our structure adopts a closed conformation and would require significant domain rearrangements to facilitate DNA binding. Mutagenesis coupled with electromobility shift assays, limited proteolysis, and double electron–electron spin resonance spectroscopy support a DNA-dependent conformational change. In vivo phenotypes of RexA mutants suggest that DNA binding is not a strict requirement for phage exclusion but may directly contribute to modulation of the bistable switch. We further demonstrate that RexA homologs from other temperate phages also dimerize and bind DNA in vitro. Collectively, these findings advance our mechanistic understanding of Rex functions and provide new evolutionary insights into different aspects of phage biology.

Biochemistry & Molecular Biology↗

Essential amino acids in the Plant-Conserved and Class-Specific Regions of cellulose synthases

The Plant-Conserved Region (P-CR) and the Class-Specific Region (CSR) are two plant-unique sequences in the catalytic core of cellulose synthases (CESAs) for which specific functions have not been established. Here, we used site-directed mutagenesis to replace amino acids and motifs within these sequences predicted to be essential for assembly and function of CESAs. We developed an in vivo method to determine the ability of mutated CesA1 transgenes to complement an Arabidopsis (Arabidopsis thaliana) temperature-sensitive root-swelling1 (rsw1) mutant. Replacement of a Cys residue in the CSR, which blocks dimerization in vitro, rendered the AtCesA1 transgene unable to complement the rsw1 mutation. Examination of the CSR sequences from 33 diverse angiosperm species showed domains of high-sequence conservation in a class-specific manner but with variation in the degrees of disorder, indicating a nonredundant role of the CSR structures in different CESA isoform classes. The Cys residue essential for dimerization was not always located in domains of intrinsic disorder. Expression of AtCesA1 transgene constructs, in which Pro417 and Arg453 were substituted for Ala or Lys in the coiled-coil of the P-CR, were also unable to complement the rsw1 mutation. Despite an expected role for Arg457 in trimerization of CESA proteins, AtCesA1 transgenes with Arg457Ala mutations were able to fully restore the wild-type phenotype in rsw1. Our data support that Cys662 within the CSR and Pro417 and Arg453 within the P-CR of Arabidopsis CESA1 are essential residues for functional synthase complex formation, but our data do not support a specific role for Arg457 in trimerization in native CESA complexes.

59 BASIC BIOLOGICAL SCIENCES↗

Switching charge states in quasi-2D molecular conductors

Abstract 2D molecular entities build next-generation electronic devices, where abundant elements of organic molecules are attractive due to the modern synthetic and stimuli control through chemical, conformational, and electronic modifications in electronics. Despite its promising potential, the insufficient control over charge states and electronic stabilities must be overcome in molecular electronic devices. Here, we show the reversible switching of modulated charge states in an exfoliatable 2D-layered molecular conductor based on bis(ethylenedithio)tetrathiafulvalene molecular dimers. The multiple stimuli application of cooling rate, current, voltage, and laser irradiation in a concurrent manner facilitates the controllable manipulation of charge crystal, glass, liquid, and metal phases. The four orders of magnitude switching of electric resistance are triggered by stimuli-responsive charge distribution among molecular dimers. The tunable charge transport in 2D molecular conductors reveals the kinetic process of charge configurations under stimuli, promising to add electric functions in molecular circuitry.

Huang, Yulong (ORCID:0000000296160134)↗

Sphingobium lignivorans sp. nov., isolated from river sediment downstream of a paper mill

Here, a bacterial isolate, B1D3A T , was isolated from river sediment collected from the Hiwassee River near Calhoun, TN, by enrichment culturing with a model 5–5' lignin dimer, dehydrodivanillate, as its sole carbon source. B1D3A T was also shown to utilize several model lignin-derived monomers and dimers as sole carbon sources in a variety of minimal media. Cells were Gram-stain-negative, aerobic, motile, rod-shaped and formed yellow/cream-coloured colonies on rich agar. Optimal growth occurred at 30°C, pH 7–8, and in the absence of NaCl. The major fatty acids of B1D3A T were C 18:1 ω7c and C 17:1 ω6c. The predominant hydroxy fatty acids were C 14: 0 2-OH and C 15:0 2-OH. The polar lipid profile consisted of a mixture of phosphatidylethanolamine, phosphatidylglycerol, diphosphatidylglycerol, phosphatidyldimethylethanolamine and sphingoglycolipid. B1D3A T contained spermidine as the only major polyamine. The major isoprenoid quinone was Q-10 with minor amounts of Q-9 and Q-11. The genomic DNA G+C content of B1D3A T was 65.6mol%. Phylogenetic analyses based on 16S rRNA gene sequences and coding sequences of 49 core, universal genes defined by Clusters of Orthologous Groups gene families indicated that B1D3A T was a member of the genus Sphingobium. B1D3A T was most closely related to Sphingobium sp. SYK-6, with a 100% 16S rRNA gene sequence similarity. B1D3A T showed 78.1–89.9%average nucleotide identity and 19.5–22.2% digital DNA–DNA hybridization identity with other type strains from the genus Sphingobium. On the basis of phenotypic and genotypic properties and phylogenetic inference, strain B1D3A T should be classified as representing a novel species of the genus Sphingobium, for which the name Sphingobium lignivorans sp. nov. is proposed. The type strain is strain B1D3A T (ATCC TSD-279 T =DSM 111877 T ).

59 BASIC BIOLOGICAL SCIENCES↗

Observation of Unprecedented Fractional Magnetization Plateaus in a New Shastry-Sutherland Ising Compound

Geometrically frustrated magnetic systems, such as those based on the Shastry-Sutherland lattice (SSL), offer a rich playground for exploring unconventional magnetic states. The delicate balance between competing interactions in these systems leads to the emergence of novel phases. We present the characterization of Er 2 ⁢Be 2⁢ GeO 7 , an SSL compound with Er 3+ ions forming orthogonal dimers separated by nonmagnetic layers whose structure is invariant under the 𝑃⁢$\bar{4}21$⁢𝑚 space group. Neutron scattering reveals an antiferromagnetic dimer structure at zero field, typical of Ising spins on that lattice and consistent with the anisotropic magnetization observed. However, magnetization measurements exhibit fractional plateaus at 1/4 and 1/2 of saturation, in contrast to the expected 1/3 plateau of the SSL Ising model. By comparing the energy of candidate states with ground-state lower bounds we show that this behavior requires spatially anisotropic interactions, leading to an anisotropic Shastry-Sutherland Ising model symmetric under the 𝐶⁢𝑚⁢𝑚⁢2 space group. This anisotropy is consistent with the small orthorhombic distortion observed with single-crystal neutron diffraction. The other properties, including thermodynamics, which have been investigated theoretically using tensor networks, point to small residual interactions, potentially due to further couplings and quantum fluctuations. This study highlights Er 2 ⁢Be 2 ⁢GeO 7 as a promising platform for investigating exotic magnetic phenomena.

Yadav, Lalit [Duke University, Durham, NC (United ↗

Phonon spectrum in the spin-Peierls phase of CuGeO 3

CuGeO 3 has long been studied as a prototypical example of the spin-Peierls transition in a 𝑆 = 1/2 Heisenberg chain. Despite intensive investigation of this quasi-one-dimensional material, systematic measurements and calculations of the phonon excitations in the dimerized phase have not to date been possible, leaving certain aspects of the spin-Peierls phenomenon unresolved. We perform state-of-the-art density functional theory (DFT) calculations to compute the electronic structure and phonon dynamics in the low-temperature dimerized phase. We also perform high-resolution neutron spectroscopy to measure the full phonon spectrum over multiple Brillouin zones. We find excellent agreement between our numerical and experimental results that extend to all measurement temperatures. Notable features of our phonon spectra include a number of steeply dispersive modes, nonmonotonic dispersion features, and specific phonon anticrossings, which we relate to the mode eigenvectors. By calculating the magnetic interactions within DFT and studying the effects of different phonon modes on the superexchange paths, we discuss the possibility of observing spin-phonon hybridization effects in experiments performed both in and out of equilibrium.

density functional theory↗

Ferrimagnetic 120 ° magnetic structure in Cu 2 OSO 4

We report magnetic properties of a 3d 9 (Cu 2+ ) magnetic insulator Cu 2 OSO 4 measured on both powder and single crystal. The magnetic atoms of this compound form layers whose geometry can be described either as a system of chains coupled through dimers or as a kagome lattice where every third spin is replaced by a dimer. Specific heat and DC susceptibility show a magnetic transition at 20 K, which is also confirmed by neutron scattering. Magnetic entropy extracted from the specific heat data is consistent with an S=1/2 degree of freedom per Cu 2+ , and so is the effective moment extracted from DC susceptibility. The ground state has been identified by means of neutron diffraction on both powder and single crystal and corresponds to an ~120° spin structure in which ferromagnetic intradimer alignment results in a net ferrimagnetic moment. No evidence is found for a change in lattice symmetry down to 2 K. Finally, our results suggest that Cu 2 OSO 4 represents a type of model lattice with frustrated interactions where interplay between magnetic order, thermal and quantum fluctuations can be explored.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Spin-liquid behavior of the three-dimensional magnetic system Ba 3 NiIr 2 O 9 with S = 1

The quantum spin liquid (QSL) is an exotic phase of magnetic materials where the spins continue to fluctuate without any symmetry breaking down to zero temperature. Among the handful reports of QSL with spin S ≥ 1, examples with magnetic ions on a three-dimensional (3D) magnetic lattice are extremely rare since both larger spin and higher dimension tend to suppress quantum fluctuations. In this work, we offer a new strategy to achieve 3D QSL with high spin by utilizing two types of transition metal ions; both are magnetically active but located at crystallographically inequivalent positions. Furthermore, we design a 3D magnetic system Ba 3 NiIr 2 O 9 consisting of interconnected corner-shared NiO 6 octahedra and face-shared Ir 2 O 9 dimer, both having triangular arrangements in a-b plane. X-ray absorption spectroscopy measurements confirm the presence of Ni 2+ (S = 1). Furthermore, our detailed thermodynamic and magnetic measurements reveal that this compound is a realization of gapless QSL state down to at least 100 mK. Ab initio calculations find a strong magnetic exchange between Ir and Ni sublattices and in-plane antiferromagnetic coupling between the dimers, resulting in dynamically fluctuating magnetic moments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Peierls transition, ferroelectricity, and spin-singlet formation in monolayer VOI 2

Using ab initio density functional theory and single-orbital Hubbard model calculations via the density matrix renormalization group method, we systematically studied the monolayer VOI 2 with a 3d 1 electronic configuration. Our phonon calculations indicate that the orthorhombic Pmm2 FE-II phase is the most likely ground state, involving a ferroelectric (FE) distortion along the a axis and V-V dimerization along the b axis. Specifically, the “pseudo Jahn-Teller” effect caused by the coupling between empty V (d xz/yz and d 3z 2 -r 2 ) and O 2p states is proposed as the mechanism that stabilizes the FE distortion from the paraelectric phase. Moreover, the half-filled metallic d xy band displays a Peierls instability along the b axis, inducing a V-V dimerization. Additionally, we found very short-range antiferromagnetic coupling along the V-V chain due to the formation of nearly decoupled spin singlets in the ground state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

First-principles study of superconductivity in α and β gallium

Elemental gallium can exist in several phases under ambient pressure. The stable α phase has a superconducting transition temperature, T c , of 0.9 K. By contrast, the T c of the metastable β phase is around 6 K. To understand the significant improvement in T c in the β phase, we first calculate the electronic structure, phonon dispersion, and the electron-phonon coupling of gallium in the α and β phases. Next, we solve the Eliashberg equations to obtain the superconducting gaps and the transition temperatures. Additionally, using these results, we relate the increased T c in the β phase to structural differences between the phases that affect the electronic and phonon properties. The structure motif of the α phase is Ga 2 dimers, which form strong covalent bonds leading to bonding and antibonding states that reduce the density of states at the Fermi level. The β-Ga structure consists of arrays of Ga chains that favor strong coupling between the lattice vibrations and the electronic states near the Fermi level. The increased density of states and strong coupling to the phonons for the β-Ga chains compared to the αGa 2 dimers enhance superconductivity in the β-Ga phase.

36 MATERIALS SCIENCE↗

Doping-driven resistive collapse of the Mott insulator in a minimal model for VO 2

Here we study the resistive collapse of the Mott insulator state in the dimer Hubbard model. This minimal model has been used to describe the physics of VO 2 , and should be relevant to other strongly correlated materials. It incorporates the physics of correlated dimers and the explicit competition between on-site Coulomb repulsion and magnetic exchange interactions. Our results unveil that between the Mott insulator at half filling and the Fermi liquid metal at high doping there is an intermediate bad metallic phase with exotic features such as a pseudogap, orbital selectivity, and a first-order metal-metal transition. The model is solved within dynamical mean field theory by means of quantum Monte Carlo, which provides the numerically exact solution of the model in the limit of large lattice dimensionality. This model can be considered as a minimal one that captures exotic phenomena associated to the physics of a doped Mott insulator, shading light on their basic physical mechanism.

36 MATERIALS SCIENCE↗

Electronic structure, magnetic properties, and pairing tendencies of the copper-based honeycomb lattice Na 2 Cu 2 TeO 6

Spin-1/2 chains with alternating antiferromagnetic (AFM) and ferromagnetic (FM) couplings have attracted considerable interest due to the topological character of their spin excitations. Here, using density functional theory and density-matrix renormalization-group (DMRG) methods, we have systematically studied the dimerized chain system Na 2 Cu 2 TeO 6 with a d 9 electronic configuration. Near the Fermi level, in the nonmagnetic phase the dominant states are mainly contributed by the Cu 3d x 2 -y 2 orbitals highly hybridized with the O 2p orbitals, leading to an “effective” single-orbital low-energy model. By calculating the relevant hoping amplitudes, we explain the size and sign of the exchange interactions in Na 2 Cu 2 TeO 6 . In addition, a single-orbital Hubbard model is constructed for this dimerized chain system where the quantum fluctuations are taken into account. Both AFM and FM couplings (leading to an ↑|-|↓-|↓-↑| state) along the chain were found in our DMRG and Lanczos calculations, in agreement with density functional theory and neutron-scattering results. The hole pairing binding energy ΔE is predicted to be negative at Hubbard U~ 11eV, suggesting incipient pairing tendencies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Mott insulators in moiré transition metal dichalcogenides at fractional fillings: Slave-rotor mean-field theory

In this study, we study a slave-rotor mean-field theory of an extended Hubbard model, applicable to transition metal dichalcogenide moiré systems, that captures both the formation of Wigner crystals as well as exotic spin states on top of these charge backgrounds. Phase diagrams are mapped out for different choices of long-range Coulomb repulsion strength, reproducing several experimentally found Wigner crystal states. Assuming unbroken time-reversal symmetry, we find several spin-liquid states as well as dimer states at fractional fillings. While spin dimer states are always found to have the lowest mean-field energy, several spin-liquid states are energetically competitive and may be stabilized by including gauge fluctuations or further interaction terms. We further discuss possible experimental signatures of these states pertinent to two-dimensional moiré heterostructures.

Charge order↗

Suppressed superexchange interactions in the cuprates by bond-stretching oxygen phonons

We study a multiorbital Hubbard–Su-Schrieffer-Heeger model for the one-dimensional (1D) corner-shared cuprates in the adiabatic and nonadiabatic limits using exact diagonalization and determinant quantum Monte Carlo. At half filling and in the adiabatic limit, lattice dimerization can be achieved only over a narrow range of couplings slightly below a critical coupling g c . Beyond this value, the sign of the effective hopping changes, and the lattice becomes unstable. Strong lattice fluctuations replace the dimerization state in the nonadiabatic case. We also examine the model's temperature-dependent uniform and dynamical magnetic susceptibilities and compare them to the results of an effective spin-1/2 Heisenberg model. In doing so, we demonstrate that lattice fluctuations induced by the e-ph interaction suppress the effective superexchange interaction when g < g c . Furthermore, our results elucidate the effect of bond-stretching phonons in the parent cuprate compounds in general and are particularly relevant to 1D cuprates, where strong e-ph interactions have recently been inferred.

36 MATERIALS SCIENCE↗

Classical dynamics of the antiferromagnetic Heisenberg spin ladder

We employ a classical limit grounded in SU(4) coherent states to investigate the temperature-dependent dynamical spin structure factor of the S = 1/2 ladder consisting of weakly coupled dimers. By comparing the outcomes of this classical approximation with density matrix renormalization group and exact diagonalization calculations in finite size ladders, we demonstrate that the classical dynamics offers an accurate approximation across the entire temperature range when the interdimer coupling is weak and a good approximation in the high temperature regime even when the interdimer coupling is strong. This agreement is achieved after appropriately rescaling the temperature axis and renormalizing expectation values to satisfy a quantum sum rule. Here, we anticipate the method will be particularly effective when applied to 2D and 3D lattices composed of weakly-coupled dimers, situations that remain challenging for alternative numerical methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Impurity effects on local electronic structure of twisted bilayer cuprates

It has been recently proposed that a fully gapped d-wave superconducting phase emerges in twisted bilayer cuprates when twist angle is in the vicinity of 45°. By considering a twisted bilayer model with a moiré cell, we study the local electronic structure around a single-site impurity and impurity dimer in both topologically trivial and nontrivial superconducting states. Here we find that the topological nontrivial superconducting phase is robust against single scalar-potential impurity scattering but is very sensitive to the interlayer impurity dimer scattering, which avoids and enforces the creation of the subgap quasiparticle state. This behavior is intrinsic to the bilayer structure and topological nature, in contrast to the other types of impurities that inevitably bring subgap quasiparticle states. We expect that our results can contribute to the understanding of electronic properties of twisted bilayer cuprates systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

High-pressure structural behavior of silicon telluride Si2Te3 nanoplates

The high-pressure behavior of silicon telluride (Si2Te3), a two-dimensional (2D) layered material, was investigated using synchrotron x-ray powder diffraction in a diamond anvil cell to 11.5GPa coupled with first-principles theory. Si2Te3 undergoes a phase transition at <1GPa from a trigonal to a hexagonal crystal structure. At higher pressures (>8.5GPa), x-ray diffraction showed the appearance of new peaks possibly coincident with a new phase transition, though we suspect Si2Te3 retains a hexagonal structure. Density functional theory calculations of the band structure reveal metallization above 9.1GPa consistent with previous measurements of the Raman spectra and disappearance of color and transparency at pressure. The theoretical Raman spectra reproduce the prominent features of the experiment, though a deeper analysis suggests that the orientation of Si dimers dramatically influences the vibrational response. Given the complex structure of Si2Te3, simulation of the resulting high-pressure phase is complicated by disordered vacancies and the initial orientations of Si–Si dimers in the crushed layered phase.

Li, Bohan↗