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Cubic Crystals (cubic + crystal)
Terms modified by Cubic Crystals Selected AbstractsStructure of Staphylococcus aureus 1,4-dihydroxy-2-naphthoyl-CoA synthase (MenB) in complex with acetoacetyl-CoAACTA CRYSTALLOGRAPHICA SECTION F (ELECTRONIC), Issue 11 2007Venkatasubramanian Ulaganathan Vitamin K2, or menaquinone, is an essential cofactor for many organisms and the enzymes involved in its biosynthesis are potential antimicrobial drug targets. One of these enzymes, 1,4-dihydroxy-2-naphthoyl-CoA synthase (MenB) from the pathogen Staphylococcus aureus, has been obtained in recombinant form and its quaternary structure has been analyzed in solution. Cubic crystals of the enzyme allowed a low-resolution structure (2.9,Å) to be determined. The asymmetric unit consists of two subunits and a crystallographic threefold axis of symmetry generates a hexamer consistent with size-exclusion chromatography. Analytical ultracentrifugation indicates the presence of six states in solution, monomeric through to hexameric, with the dimer noted as being particularly stable. MenB displays the crotonase-family fold with distinct N- and C-terminal domains and a flexible segment of structure around the active site. The smaller C-terminal domain plays an important role in oligomerization and also in substrate binding. The presence of acetoacetyl-CoA in one of the two active sites present in the asymmetric unit indicates how part of the substrate binds and facilitates comparisons with the structure of Mycobacterium tuberculosis MenB. [source] First principles simulations of F centers in cubic SrTiO3PHYSICA STATUS SOLIDI (C) - CURRENT TOPICS IN SOLID STATE PHYSICS, Issue 1 2005J. Carrasco Abstract Atomic and electronic structure of regular and O-deficient SrTiO3 have been studied. Several types of first principles atomistic simulations: Hartree-Fock method, Density Functional Theory, and hybrid HF-DFT functionals, have been applied to periodic models that consider supercells of different sizes (ranging between 40 and 240 atoms). We confirm the ionic character of the Sr-O bonds and the high covalency of the Ti-O2 substructure. For the stoichiometric cubic crystal; the lattice constant and bulk modulus correctly reproduce the experimental data whereas the band gap is only properly obtained by the B3PW functional. The relaxed geometry around the F center shows a large expansion of the two nearest Ti ions. Moreover, the vacancy formation energy is extremely sensitive to the size and the shape of the supercell as well as the calculation method. The electronic density map indicates the redistribution of two electrons of the missing O atom between the vacancy and 3d atomic orbitals of the two nearest Ti ions, in contrast to the F centers in ionic oxides where the charge centroid does not change. (© 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Type II dehydroquinase: molecular replacement with many copiesACTA CRYSTALLOGRAPHICA SECTION D, Issue 1 2008Kirsty Anne Stewart Type II dehydroquinase is a small (150-amino-acid) protein which in solution packs together to form a dodecamer with 23 cubic symmetry. In crystals of this protein the symmetry of the biological unit can be coincident with the crystallographic symmetry, giving rise to cubic crystal forms with a single monomer in the asymmetric unit. In crystals where this is not the case, multiple copies of the monomer are present, giving rise to significant and often confusing noncrystallographic symmetry in low-symmetry crystal systems. These different crystal forms pose a variety of challenges for solution by molecular replacement. Three examples of structure solutions, including a highly unusual triclinic crystal form with 16 dodecamers (192 monomers) in the unit cell, are described. Four commonly used molecular-replacement packages are assessed against two of these examples, one of high symmetry and the other of low symmetry; this study highlights how program performance can vary significantly depending on the given problem. In addition, the final refined structure of the 16-dodecamer triclinic crystal form is analysed and shown not to be a superlattice structure, but rather an F -centred cubic crystal with frustrated crystallographic symmetry. [source] Microhardness studies on as-grown (111) faces of some alkaline earth nitratesCRYSTAL RESEARCH AND TECHNOLOGY, Issue 6 2009P. V. Raja Shekar Abstract Single crystals of Sr(NO3)2, Ba(NO3)2 and Pb(NO3)2 are grown from their aqueous solutions at a constant temperature of 35 °C by slow evaporation technique. Crystals of size 8 to 10 mm along one edge are obtained in a period of 10 days. Chemical etching technique has been employed to study the dislocations in these crystals. The dislocations are randomly distributed and the dislocation density is about 104 to 105 /cm2. Microhardness studies are made on as,grown (111) faces of these crystals upto a load of 100 g. The hardness of the crystals increases with an increase in load and thereafter it becomes independent of the applied load. These results are discussed on the basis of reverse indentation size effect. Meyer index number n for these crystals is estimated at both low and high load regions. An analysis of hardness data of these crystals as well as some other cubic crystals like alums and alkali halates are discussed using Gilman,Chin parameter Hv/C44, where Hv is the microhardness and C44 is the shear constant. (© 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Electrochemical Crystallization of Cuprous Oxide with Systematic Shape Evolution,ADVANCED MATERIALS, Issue 19 2004J. Siegfried The growth of Cu2O crystals that are electrochemically deposited as micrometer-size crystals with systematically varying fractions of {100} and {111} faces is reported (the Figure depicts cubic crystals). The methodical and homogeneous shape evolution is achieved by tuning the degree of preferential adsorption of sodium dodecyl sulfate on the {111} faces of growing Cu2O crystals through pH variation. Scale bar: 1,,m. [source] Ab initio calculations and analysis of chemical bonding in SrTiO3 and SrZrO3 cubic crystalsINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 10 2006R. A. Evarestov Abstract The possibility of the different first-principles methods to describe the chemical bonding in SrTiO3 and SrZrO3 cubic crystals is investigated. The local properties of the electronic structure (atomic charges, bond orders, atomic delocalization indexes, and polarization fractions) were calculated with different methods: traditional Mulliken population analysis in LCAO calculations, two projection techniques in plane-wave (PW) calculations, population analysis based on Wannier-type atomic orbitals, and chemical bonding analysis based on the localized Wannier functions for occupied (valence band) LCAO states. All the techniques considered except the traditional Mulliken analysis demonstrate that the ionicity of chemical bonding in SrZrO3 is larger than in SrTiO3, in agreement with the Zr and Ti electronegativities relation and the relative bandgaps observed. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 [source] Surface segregation in bimetallic nanoclusters: Geometric and thermodynamic effectsINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 4-5 2001Daniela S. Mainardi Abstract Nanocluster morphology (size, crystallographic faces, surface defects), coupled to thermodynamic driving forces, influence surface segregation phenomena. These geometric and thermodynamic effects are studied at several temperatures and overall compositions for Cu,Ni, Ag,Cu, and Ag,Rh. The bond order metal simulation model [Zhu, L.; DePristo, A. E. J Catal 1997, 167, 400] is used in Monte Carlo simulations to describe interatomic interactions. Nanoclusters from 110 to 729 atoms are arranged on stacks of layers corresponding to face-centered cubic crystals. The exposed surfaces are (111), (110), and (331) faces, and the overall composition of the clusters defined in terms of the segregating atoms ranges from 5 to 95%. The effect of surface steps on surface segregation is also investigated. It is found that as overall concentration increases, the effect of surface defects on segregation phenomena becomes more pronounced. The increase in the number of low coordination sites due to the presence of surface steps modifies the layer-by-layer composition profile, causing surface and inner sites in the proximity of the step to become occupied by the segregating atoms. The population on other surfaces becomes depleted, resulting in a lowered total surface segregation. These effects are more noticeable not only at high overall composition but also at high temperatures, especially for the less segregating system, Ag,Cu. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001 [source] Factors Dominating Adhesion of NaCl onto Potato ChipsJOURNAL OF FOOD SCIENCE, Issue 8 2007V.E. Buck ABSTRACT:, In this study, the adhesion factors examined were time between frying and coating, surface oil content, chip temperature, oil composition, NaCl size, NaCl shape, and electrostatic coating. Three different surface oil content potato chips, high, low, and no, were produced. Oils used were soybean, olive, corn, peanut, and coconut. After frying, chips were coated immediately, after 1 d, and after 1 mo. NaCl crystals of 5 different particle sizes (24.7, 123, 259, 291, and 388 ,m) were coated both electrostatically and nonelectrostatically. Adhesion of cubic, dendritic, and flake crystals was examined. Chips were coated at different temperatures. Chips with high surface oil had the highest adhesion of salt, making surface oil content the most important factor. Decreasing chip temperature decreased surface oil and adhesion. Increasing time between frying and coating reduced adhesion for low surface oil chips, but did not affect high and no surface oil chips. Changing oil composition did not affect adhesion. Increasing salt size decreased adhesion. Salt size had a greater effect on chips with lower surface oil content. When there were significant differences, cubic crystals gave the best adhesion followed by flake crystals then dendritic crystals. For high and low surface oil chips, electrostatic coating did not change adhesion of small size crystals but decreased adhesion of large salts. For no surface oil content chips, electrostatic coating improved adhesion for small salt sizes but did not affect adhesion of large crystals. [source] Multiple twinning in cubic crystals: geometric/algebraic study and its application for the identification of the ,3n grain boundariesACTA CRYSTALLOGRAPHICA SECTION A, Issue 1 2007Cyril Cayron Multiple twinning in cubic crystals is represented geometrically by a three-dimensional fractal and algebraically by a groupoid. In this groupoid, the variant crystals are the objects, the misorientations between the variants are the operations, and the ,3n operators are the different types of operations (expressed by sets of equivalent operations). A general formula gives the number of variants and the number of ,3n operators for any twinning order. Different substructures of this groupoid (free group, semigroup) can be equivalently introduced to encode the operations with strings. For any coding substructure, the operators are expressed by sets of equivalent strings. The composition of two operators is determined without any matrix calculation by string concatenations. It is multivalued due to the groupoid structure. The composition table of the operators is used to identify the ,3n grain boundaries and to reconstruct the twin related domains in the electron back-scattered diffraction maps. [source] The structure of orange HgI2.ACTA CRYSTALLOGRAPHICA SECTION B, Issue 6 2002The metastable orange crystals of HgI comprise three different crystal structures all of which are built from corner-linked HgI supertetrahedra. Two of the structures are end members with the maximum degree of order (MDO) of a polytypic layer structure. In this paper, the third structure (D) determined from X-ray diffraction, a crystal chemical discussion of the four known tetrahedral HgI structures, and a twinning model are presented. All the various diffraction results published during the past 70 years are now explained. The HgI supertetrahedra of the tetragonal structure D are corner-linked into two interpenetrating diamond-type networks. The stable red form and the three orange structures show the same cubic densest packing of I atoms and differ only in the distribution of Hg atoms in the tetrahedral voids. Transformations between the structures may involve only movements of Hg atoms, as implied by larger thermal displacement parameters of Hg than of I. A multiply twinned conglomerate of MDO1, MDO2 and D, each structure occurring in three orientations, results in metrically cubic crystals whose Bragg reflections are very close to reciprocal lattice points. [source] Preliminary crystallographic studies of an extremely thermostable KDG aldolase from Sulfolobus solfataricusACTA CRYSTALLOGRAPHICA SECTION D, Issue 11 2000Elaine J. Hendry Crystals have been grown of 2-keto-3-deoxygluconate aldolase (KDG aldolase) from the hyperthermophilic archaeon Sulfolobus solfataricus that diffract to 2.2,Å resolution. The enzyme catalyses the reversible aldol cleavage of 2-keto-3-dexoygluconate to pyruvate and glyceraldehyde, the third step of a modified non-phosphorylated Entner,Doudoroff pathway of glucose oxidation. S. solfataricus grows optimally at 353,K and the enzyme itself has a half-life of 2.5,h,at 373,K. Knowledge of the crystal structure of KDG aldolase will further understanding of the basis of protein hyperthermostability and create a target for site-directed mutagenesis of active-site residues, with the aim of altering substrate specificity. Three crystal forms have been obtained: orthorhombic crystals of space group P212121, which diffract to beyond 2.15,Å, monoclinic crystals of space group C2, which diffract to 2.2,Å, and cubic crystals of space group P4232, which diffract to 3.4,Å. [source] Crystallization and preliminary X-ray diffraction studies of FAD synthetase from Corynebacterium ammoniagenesACTA CRYSTALLOGRAPHICA SECTION F (ELECTRONIC), Issue 12 2009Beatriz Herguedas FAD synthetase from Corynebacterium ammoniagenes (CaFADS), a prokaryotic bifunctional enzyme that catalyses the phosphorylation of riboflavin as well as the adenylylation of FMN, has been crystallized using the hanging-drop vapour-diffusion method at 277,K. Diffraction-quality cubic crystals of native and selenomethionine-labelled (SeMet-CaFADS) protein belonged to the cubic space group P213, with unit-cell parameters a = b = c = 133.47,Å and a = b = c = 133.40,Å, respectively. Data sets for native and SeMet-containing crystals were collected to 1.95 and 2.42,Å resolution, respectively. [source] | |||||||||||||