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1.
Summary The cell wall protein fromAcetabularia has a non-random structure in aqueous solution at pH 5.3, as determined on the basis of intrinsic viscosity, sedimentation velocity and small angle X-ray scattering experiments. This non-random structure is stable in a pH range of 4.5–6.8, as observed on the basis of circular dichroism and viscosity measurements, supporting that the cell wall protein has a specific folded structure. All hydrodynamic measurements, including small angle X-ray scattering in solution, in this pH range are consistent with a prolate ellipsoid model for the shape of this protein, with overall dimensions ofc=86.0 Å,b=7.0 Å, anda=7.5 Å, and with a radius of gyration ofR=39.5 Å. The possibility of a coiled shape was investigated using a worm-like chain model, but it was inconsistent with the experimental data. Instead, a filled particle with uniform density which is equivalent in the scattering behavior is proposed. By a comparison of the observed radius of gyration, Rg=39.5 Å, and the radius of gyration of the cross section,R c =7.5 Å, we were able to describe the cell wall protein in terms of a prolate ellipsoid of revolution. Comparisons of the experimental scattering curve, plotted as logl (h) versus logh, with the corresponding plots of normalized intensities, calculated for particles of particular shape and various axial ratios indicate a very asymmetric shape for the cell wall protein fromAcetabularia.This research was supported by a grant of the Deutsche Forschungsgemeinschaft.  相似文献   

2.
Concanavalin A (Con A) is the best-known plant lectin and has importantin vitrobiological activities arising from its specific saccharide-binding ability. Its exact biological role still remains unknown. The complexes of Con A with 4′-nitro-phenyl-α-d-mannopyranoside (α-PNM) and 4′-nitrophenyl-α-d-glucopyranoside (α-PNG) have been crystallized in space group P21212 with cell dimensionsa= 135.19 Å,b= 155.38 Å,c= 71.25 Å anda= 134.66 Å,b= 155.67 Å, andc= 71.42 Å, respectively. X-ray diffraction intensities to 2.75 Å for the α-PNM and to 3.0 Å resolution for the α-PNG complex have been collected. The structures of the complexes were solved by molecular replacement and refined by simulated annealing methods to crystallographic R-factor values of 0.185/0.186 and free-R-factor values of 0.260/0.274, respectively. In both structures, the asymmetric unit contains four molecules arranged as a tetramer, with approximate 222 symmetry. A saccharide molecule is bound in the sugar-binding site near the surface of each monomer. The nonsugar (aglycon) portion of the compounds used helps to identify the exact orientation of the saccharide in the sugar-binding pocket and is involved in major interactions between tetramers. The hydrogen bonding network in the region of the binding site has been analyzed, and only minor differences with the previously reported Con A–methyl-α-d-mannopyranoside complex structure have been observed. Structural differences that may contribute to the slight preference of the lectin for mannosides over glucosides are discussed. Calculations indicate a negative electrostatic surface potential for the saccharide binding site of Con A, which may be important for its biological activity. It is also shown in detail how a particular class of hydrophobic ligands interact with one of the three so-called characteristic hydrophobic sites of the lectins.  相似文献   

3.
-crotamine is a small toxic protein (42 amino acid residues with three disulphide bridges) present in the venom of Crotallus durissus terrificus. Molecular parameters (R g=13.7 Å, S=3,000 Å2, V=9,200 Å3 and D max=40 Å) were derived from SAXS curves obtained from a solution of this protein at pH=4.5. An excellent agreement between the experimental distance distribution curve and that calculated from a model consisting of two lobes linked by the Cys(18)-Cys(30) disulphide bridge.  相似文献   

4.
Three kinds of crystalline compounds containing the nitrosylpentaamminechromium complexes [Cr(NO)(NH3)5]2+(A) were obtained: chloride ACl2 (red-orange), chloride perchlorate ACl(ClO4) (brown), and perchlorate A(ClO4)2 (green). The cause of the color change of the complex A with the change of outer sphere anions was sought using X-ray structural data of ACl2, ACl(ClO4), and A(ClO4)2. Crystal data: ACl2, orthorhombic, space group Cmcm, a=10.0236 (9) Å, b=9.098 (3) Å, c=10.357(1) Å, V=944.5 (5) Å3, Z=4; ACl(ClO4), tetragonal, space group P4/nmm, a=7.6986 (8) Å, c=9.9566(8) Å, V=590.1 (1) Å3,Z=2; A(ClO4)2, orthorhombic, space group Pnma, a=15.760 (2) Å, b=11.480(2) Å, c=7.920 (2) Å, V=1432.9 (4) Å3, Z=4. The complex cation in ACl2 has a distorted octahedral structure with a linear CrNO moiety. The short CrN (nitrosyl) distance of 1.692 (7) Å indicates the presence of multiple bonding between the chromium atom and the nitrogen atom in the nitrosyl group. The interatomic distances and angles within the complex cations hardly change with the change of the counter anions, while the distances between the complex cations in each crystal increase in the order ACl2<ACl(ClO4)<A(ClO4)2. The bulky perchlorate anions seems to separate the complex cations, while smaller chloride anions are not large enough to separate them. The distance (3.213(5) Å) between O(NO) and N(NH3 in the adjacent complex cation) is rather short in the crystal of ACl2, and there are six hydrogen bonds, where the NO group is surrounded by four NH3 ligands. The distance (4.002(5) Å) between O(NO) and N(NH3) is much longer in the crystal of A(ClO4)2, indicating the presence of no hydrogen bonding. In the crystal of ACl(ClO4) the distance (3.452(4) Å) between O(NO) and N(NH3) is in between those of ACl2 and A(ClO4)2. The presence of hydrogen bonding between O(NO) and N(NH3 in the adjacent complex cation) seems to cause the color change with the change of outer sphere anions.  相似文献   

5.
The coordination chemistry of the oxadiazole-containing rigid bidentate ligands 2,5-bis(4-pyridyl)-1,3,4-oxadiazole (L1) and 2,5-bis(3-pyridyl)-1,3,4-oxadiazole (L2) with inorganic IIB metal salts have been investigated. Five new coordination polymers (1-5) were prepared by solution reactions and fully characterized by infrared spectroscopy, elemental analysis, and single-crystal X-ray diffraction. Cd(L1)2(CH3CN)2](ClO4)2 · (CH3CN)2 (1) crystallized in the monoclinic space group P21/c, a = 8.4028(5) Å, b = 21.3726(13) Å, c = 10.5617(7) Å, β = 95.1200(10)°, and Z = 2. In the solid state, it adopts an infinite two-dimensional polymeric structural motif with effective cross section of ca. 14.31 × 14.31 Å. Cd(L2)(H2O)(NO3)2 (2) crystallized in the monoclinic space group Ia, a = 7.1203(5) Å, b = 22.2475(15) Å, c = 20.2652(16) Å, β = 90.6080(10)°, and Z = 8. In the solid state, the two Cd(II) centers are connected to each other by L2 ligands and bridging nitrates into a two-dimensional network. [ZnCl2(L1)] (3) and [HgI2(L1)] · CH3CN (4) crystallized in the monoclinic crystal system (3: P21/c, a = 5.3702(3) Å, b = 20.4800(11) Å, c = 12.4093(7) Å, β = 94.7930(10)°, and Z = 4; 4: P2/n, a = 17.2733(11) Å, b = 5.2173(3) Å, c = 20.4069(13) Å, β = 102.8690(10)°, and Z = 4). In the solid state, Zn(II) and Hg(II) metal centers are connected to each other by L1 ligands into a zigzag chain motif. Compound 5 (HgBr2(L2) is different from 3 and 4, monoclinic, P2(1)/n, a = 5.470(4) Å, b = 16.271(13) Å, c = 16.486(12) Å, β = 93.197(15)°, and Z = 4) adopts a novel one-dimensional helical chain motif which resulted from the relative different coordinated orientation of the two N-donors on L2 ligand.  相似文献   

6.
7.
Hideyuki Adachi  Isao Enami  Nobuo Kamiya 《BBA》2009,1787(2):121-128
Crystal structure of photosystem II (PSII) has been reported from prokaryotic cyanobacteria but not from any eukaryotes. In the present study, we improved the purification procedure of PSII dimers from an acidophilic, thermophilic red alga Cyanidium caldarium, and crystallized them in two forms under different crystallization conditions. One had a space group of P2221 with unit cell constants of a = 146.8 Å, b = 176.9 Å, and c = 353.7 Å, and the other one had a space group of P212121 with unit cell constants of a = 209.2 Å, b = 237.5 Å, and c = 299.8 Å. The unit cell constants of both crystals and the space group of the first-type crystals are different from those of cyanobacterial crystals, which may reflect the structural differences between the red algal and cyanobacterial PSII, as the former contains a fourth extrinsic protein of 20 kDa. X-ray diffraction data were collected and processed to a 3.8 Å resolution with the first type crystal. For the second type crystal, a post-crystallization treatment of dehydration was employed to improve the resolution, resulting in a diffraction data of 3.5 Å resolution. Analysis of this type of crystal revealed that there are 2 PSII dimers in each asymmetric unit, giving rise to 16 PSII monomers in each unit cell, which contrasts to 4 dimers per unit cell in cyanobacterial crystals. The molecular packing of PSII within the unit cell was constructed with the molecular replacement method and compared with that of the cyanobacterial crystals.  相似文献   

8.
A novel 2-D metal-organic coordination polymer [Ni0.5(apddica)(H2O)] · H2O 1 (Hapddica=2-(4-Amino-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid) has been hydrothermally synthesized and structurally characterized by element analyses, IR and XPS spectra, TG analyses and single crystal X-ray diffraction. Crystal data: C15H13N2Ni0.5O6, monoclinic, P2(1)/c, a=12.181(2) Å, b=7.9392(6) Å, c=14.835(3) Å, β=94.25(3) °, V=1430(75) Å3, Z=4. Compound 1 exhibits a novel 2-D double-layers network based on apddica and Ni center. It is noteworthy that new ligand Hapddica was first prepared with hydrothermal technique involving in situ ligand synthesis and used for constructing coordination polymers. There are unusual parallelogram tunnels along a-axis in which the dissociative water molecules filled in. The magnetic property of compound has been studied.  相似文献   

9.
The hydrothermal reaction of MoO3, Na3VO4, 2,2′:6′,2″-terpyridine (terpy) and H2O in the mole ratio 1.53:1.00:1.30:1460 at pH 3 yields red crystals of [{VO(terpy)}MoO4] (1) in 55% yield. The structure of 1 is a one-dimensional chain of {VO(terpy)}2+ units bridged in the characteristic O,O′-mode by {MoO4}2− tetrahedra. Crystal data: C15H11N3O5MoV, orthorhombic, P212121, a=26.145(1) Å, b=6.7607(4) Å, c=9.2496(5) Å, V=1634.9(2) Å3, Z=2, Dcalc=1.869 g cm−3; structure solution and refinement converged at R1=0.0335 and wR2=0.0735.  相似文献   

10.
Self-assembly reaction of Cd(ClO4)2 · 6H2O with Norfloxacin (H-Norf) affords a novel 2D rectangular grid framework [Cd(Norf)(ClO4)(H2O)] (1) with strong blue luminescent emission (λem=425 nm), while Norf acts as a tetradentate bridging linker to connect three Cd centers and ClO4 − completes Cd center octahedron coordination geometry. The compound 1 has crystallographic data of triclinic, space group , a=9.4577(1) Å, b=9.5012(2) Å, c=12.2805(1) Å, V=3624.4(3) Å3, Z=2.  相似文献   

11.
A new octamolybdate-supported transition metal complex [{Ni(phen)2}2(Mo8O26)] (1) has been hydrothermally synthesized and characterized by the elemental analyses, IR spectrum, XPS spectra, TG analysis and the single crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic space group P21/c, a=10.446(2) Å, b=12.103(2) Å, c=21.956(4) Å, β=97.81(3)°, V=2750.0(10) Å3, and Z=2. The single crystal X-ray diffraction analysis reveals that compound 1 is constructed from a novel unprecedented η-type octamolybdate cluster linked to two {Ni(phen)2}2 coordination complexes.  相似文献   

12.
A series of tridentate ligands consisting of mixed aromatic and aliphatic amine derivatives of single amino acid chelates and phenylpiperazine have been developed, and their reactions with [NEt4]2[ReBr3(CO)3] have been investigated. The compounds [Re(CO)3{(NC5H4CH2)NCH3(C2H4)NHCH3}]Br (4), [Re(CO)3{(NC5H4CH2)NCH3(C2H4)NCH3(CH2)xCOOC2H5}]Br (x = 1, 5; x = 4, 6) [Re(CO)3{(NC5H4CH2)NH(C2H4)N(CH3)2}]Br (7), [Re(CO)3{(NC5H4CH2)N(CH 2COOC2H5)(C2H4)N(CH3)2}]Br (8) and [Re(CO)3(NC5H4CH2)(C2H4NH2)N(CH2)3-CH3Ophenpip]Br (9) (phenpip: phenylpiperazine, -C6H4-(CH2CH2)2N-) were prepared and characterized by elemental analysis, NMR, IR, HSMS and X-ray crystallography. All complexes exhibit fac-{Re(CO)3N3} coordination geometry in the cationic molecular unit. Crystal data for C13H17BrN3O3Re (4): orthorhombic, Pbca, a = 13.4510(8) Å, b = 10.5728(6) Å, c = 22.5378(13) Å, V = 3205.2(3) Å3, Z = 8; C17H23BrN3O5Re (5): orthorhombic, Pcca, a = 16.5907(7) Å,b = 14.8387(6) Å, c = 16.7075(7) Å, V = 4113.1(3) Å3, Z = 8; C13H25BrN3O7Re (7 · 4H2O): monoclinic, P21/n, a = 14.0698(17) Å, b = 9.6760(12) Å, c = 15.6099 (19) Å, β = 114.930(2)°, V = 1927.1(4) Å3, Z = 4; C17H23BrN3O5Re (8): monoclinic, P21/n, a = 7.5312(5) Å, b = 16.0366(10) Å, c = 16.8741(10) Å, β = 98.9990(10)°, V = 2012.9(2) Å3, Z = 4.  相似文献   

13.
Three homochiral metal-organic coordination networks [Co2(l-Trp)2(Py)6] · Py · (ClO4)2 (1), [Ni(l-Trp)(Py)3] · H2O · ClO4 (2) and [Co2(l-Trp)(INT)2(H2O)2(ClO4)] (3), all containing natural amino acid l-HTrp (l-typtophan), were hydrothermally synthesized and structurally characterized. The compounds 1 and 2 crystallize in the orthorhombic space group C2221, with a = 10.731(2) Å, b = 19.709(4) Å, c = 27.365(6) Å and Z = 4 for 1 and a = 10.710(10) Å, b = 20.088(18) Å, c = 27.63(3) Å and Z = 8 for 2, respectively. The compound 3 has the monoclinic space group P21, with a = 8.1934(14) Å, b = 13.209(2) Å, c = 12.464(2) Å, β = 104.107(3)° and Z = 2. Both 1 and 2 consist of 1D helical chains. Compound 3 is composed of 2D networks, which further assemble into a 3D supramolecular structure via weak interlayer interactions. The optically pure amino acid l-HTrp plays an important role leading to homochiral structures reported here.  相似文献   

14.
The peptides Boc-(l-Ala-Aib-l-Ala-Aib-l-Ala)n-OMe, with n=2 (P10) and n=4 (P20), have been synthesized as purely hydrophobic models of the antibiotic alamethicin, which is known to be a voltage-dependent pore former in membranes and is apparently -helical in lipophilic media. These peptides were investigated in 1-octanol, a solvent which resembles the membrane environment. From dielectric dispersion studies quantitative information on the molecular shape and dipole moments could be derived. Further independent data concerning conformation and extent of aggregation of the peptides were obtained by circular dichroism and ultracentrifuge measurements. The results suggest that the peptides assume the form of elongated particles having a significant amount of ordered secondary structure and carrying a dipole parallel to the long axis. Apparently the monomeric peptide molecules undergo, to some extent, a head-to-tail aggregation which is slightly enhanced at lower temperatures. Based on the high-frequency parts of the dielectric dispersion curves the lengths, diameters, and dipole moments of the monomer particles have been determined as 22.5 Å, 10 Å, 36 D (P10) and 28.5 Å, 12 Å, 64 D (P20).  相似文献   

15.
A novel mixture cations templated indium phosphates, Li(C2N2H10)[In2(HPO4)3(PO4)], has been synthesized under mild hydrothermal conditions and characterized by elemental analysis and FT-IR spectrum. The crystal structure of title compound was determined by single crystal X-ray diffraction data. It belongs to monoclinic, space group P2/n with unit cell dimension a = 9.4692(13) Å, b = 9.1622(12) Å, c = 9.7063(14) Å, β = 117.5620(10)°. Its structure is characterized as a three-dimensional open-framework with 8-membered ring channels along a axis, where the inorganic lithium cation and organic double-protonated ethylenediamine cation are located and interact with the framework both electrostatically and via hydrogen bonds of N-H?O.  相似文献   

16.
Synthesis and characterisation of the new macrocyclic ligand 1,7-dimethyl-4,10-di(methylcarbamoylmethy)-1,4,7,10-tetraazacyclododecane (L) are reported. The ligand, based on cyclen (1,4,7,10-tetraazacyclododecane), has been functionalised by the insertion of two methyl groups and two amidic pendant arms linked to the amine nitrogens. The interaction of L with H+, Na(I), Ca(II), Cu(II), Zn(II), Pb(II), and Gd(III) ions has been studied by potentiometric titrations, microcalorimetric and 1H NMR measurements in 0.1 mol dm−3 Me4NCl aqueous solution at 298.1±0.1 K. The thermodynamic data suggest that the N4 moiety is the binding site for Cu(II) and Zn(II), while in the case of Pb(II) also the pendant arms are coordinated to the metal ion. The crystal structure of [PbL](ClO4)2 (space group P21/a, a=12.883(2) Å, b=12.259(3) Å, c=17.275(5) Å, β=108.65(2)°, V=2585.0(11) Å3, Z=4, R=0.0660, RW 2=0.1467) shows the metal ion hexa-coordinated by the four nitrogen atoms of the cyclic tetra-amine and by the two amidic oxygens of the pendant arms.  相似文献   

17.
Yellow thallium(I)-tetra(2-butanethiolato)-thallium(III) Tl[Tl(SC4H9)4] (1) crystallizes from a solution of thallium(I) carbonate and 2-butanethiol in DMF after heating under reflux in air. In the crystal structure (space group: , a = 8.941(3) Å, b = 11.078(4) Å, c = 13.458(4) Å, α = 70.81(3)°, β = 83.65(3)°, γ = 74.78(3)°, Z = 2) regular, TlS4 tetrahedra are bridged by thallium(I) atoms to an one-dimensional framework. The thallium(I) atoms are in fivefold distorted coordination and are linked to four further TlS4 tetrahedra. The resulting Tl4(S-Bu)8 units consist of two face-sharing Tl3S4 defect cubane entities.TlSC3H7 (2) was obtained from a solution of thallium(I) carbonate and 2-propanethiol in DMF after heating under reflux in air. The crystal structure (space group C2/c, a = 22.501(5) Å, b = 10.360(2) Å, c = 12.760(3) Å, β = 107.92(2)°, Z = 16) contains novel [Tl4(SPr)5] units which are linked via thallium atoms to one-dimensional molecular chains running parallel to [0 0 1].  相似文献   

18.
Ring coupled bimetallic derivatives (μ-η5:5-C5H4C5H4)[Nb(CO)4]2 and [μ-CH25-C5H4)2][M(CO)4]2, where M = Nb and Ta have been prepared. The molecular structures of the latter two compounds have been determined: , triclinic, , a = 8.028(2) Å, b = 11.414(1) Å, c = 12.711(2) Å, α = 75.020(8)°, β = 80.34(2)°, γ = 79.46(2)°, V = 1097.3(4) Å3, Z = 2, R(F) = 2.79%; [μ-CH25-C5H4)2][Ta(CO)4]2, triclinic, , a = 7.815(3) Å, b = 10.275(4) Å, c = 13.135(4) Å, α = 104.25(3)°, β = 100.26(4)°, γ = 96.86(3)°, V = 991.2(6) Å3, Z = 2, R(F) = 3.00%.  相似文献   

19.
Diflorasone diacetate, a steroid anti-inflammatory drug (marketed as Diacort® or Florone® by Pfizer) and used in the treatment of skin disorders, can be prepared as anhydrous form, DD1 (as deposited in the US pharmacopoeia), or as a monohydrated phase, DDW. Heating the DDW form above 90 °C, a mixture of DD1 and of a new anhydrous polymorph, DD2 is obtained. Further heating of this mixture, or of pure DD1, up to 230 °C (only a few degrees before melting!), generates an elusive anhydrous DD3 polymorph. Their crystal structures, determined uniquely from laboratory powder diffraction data, show the isomorphous character of the DDW and DD1 forms, while the DD2 and DD3 polymorphs crystallize with markedly different unit cells. Crystals of the DD1, DD2 and DDW forms are orthorhombic, P212121, a = 29.386(1) Å; b = 10.4310(9) Å, c = 8.1422(7) Å, V = 2495.8(3) Å3 for DD1; a = 15.2639(10) Å; b = 11.7506(7) Å, c = 13.8931(11) Å, V = 2491.9(3) Å3 for DD2; a = 30.311(2) Å; b = 10.6150(9) Å, c = 7.9337(7) Å, V = 2552.7(4) Å3 for DDW; while the lattice parameters for the monoclinic P21DD3 species are a = 11.5276(10) Å; b = 13.8135(11) Å, c = 7.8973(7) Å, β = 103.053(6)°, V = 1225.0(2) Å3. These compounds have also been fully characterized by thermo analytical methods, as well by 13C, 19F, and 1H NMR spectroscopy.  相似文献   

20.
Small-angle neutron scattering (SANS) on the unilamellar vesicle (ULV) populations (diameter 500 and 1,000 Å) in D2O was used to characterize lipid vesicles from dimyristoylphosphatidylcholine (DMPC) at three phases: gel Lβ′, ripple Pβ′ and liquid Lα. Parameters of vesicle populations and internal structure of the DMPC bilayer were characterized on the basis of the separated form factor (SFF) model. Vesicle shape changes from nearly spherical in the Lα phase to elliptical in the Pβ′ and Lβ′ phases. This is true for vesicles prepared via extrusion through pores with the diameter 500 Å. Parameters of the internal bilayer structure (thickness of the membrane and the hydrophobic core, hydration and the surface area of the lipid molecule) were determined on the basis of the hydrophobic–hydrophilic (HH) approximation of neutron scattering length density across the bilayer ρ(x) and of the step function (SF) approximation of ρ(x). DMPC membrane thickness in the Lα phase (T=30°C) demonstrates a dependence on the membrane curvature for extruded vesicles. Prepared via extrusion through 500 Å diameter pores, vesicle population in the Lα phase has the following characteristics: average value of minor semi-axis 266±2 Å, ellipse eccentricity 1.11±0.02, polydispersity 26%, thickness of the membrane 48.9±0.2 Å and of the hydrophobic core 19.9±0.4 Å, surface area 60.7±0.5 Å2 and number of water molecules 12.8±0.3 per DMPC molecule. Vesicles prepared via extrusion through pores with the diameter 1,000 Å have polydispersity of 48% and membrane thickness of 45.5±0.6 Å in the Lα phase. SF approximation was used to describe the DMPC membrane structure in Lβ′ (T=10°C) and Pβ′ (T=20°C) phases. Extruded DMPC vesicles in D2O have membrane thickness of 49.6±0.5 Å in the Lβ′ phase and 48.3±0.6 Å in the Pβ′ phase. The dependence of the DMPC membrane thickness on temperature was restored from the SANS experiment.  相似文献   

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