Crystal structure, optical characterization, conduction and relaxation mechanisms of a new hybrid compound (C6H9N2)2[Sb2Cl8].

Hybrid materials play a crucial role in the construction of flexible electronic devices due to the advantages of both organic and inorganic components. To this end, a new hybrid compound (C6H9N2)2[Sb2Cl8] was successfully fabricated using the slow evaporation solution growth approach at room temperature. In-depth research has been done on the structural, optical, and dielectric characteristics. This compound adopts the triclinic symmetry and crystallizes in the centrosymmetric space group P1̄. The inorganic and organic components respectively form anionic and cationic layers parallel to the ac-plane and alternate along the crystallographic b-axis. The [Sb2Cl8]2- dimeric units are bound to the 2-amino-5-picolinium cations [(C6H9N2)]+ through N-H⋯Cl hydrogen bonds. Optical absorption measurements showed a semiconductor behavior with a band gap of approximately 3.57 eV. In addition, DFT calculations were performed to investigate the absorption spectrum, wavelength, and HOMO-LUMO gap. The analysis of complex impedance spectra shows that the electrical conductivity of the sample is strongly frequency and temperature dependent, indicating a relaxation phenomenon and semiconductor-type behavior. Dielectric data obtained from complex impedance spectroscopy and ac conductivity with the use of the Maxwell-Wagner equivalent circuit model, and the universal power law have been investigated to explore the basic components of the electronic transport and relaxation process in our material.

Crystal structure and optical characterization of a new hybrid compound, C6H9N2FeCl4, with large dielectric constants for field-effect transistors.

Due to remarkable dielectric features, such as a large dielectric constant, strong electrical conductivity, high capacitance, and low dielectric loss, hybrid materials have lately seen a huge number of applications in the field of optoelectronics. These are critical characteristics that qualify the performance of optoelectronic devices, particularly field-effect transistor components (FETs). Here, the hybrid compound 2-amino-5-picoline tetrachloroferrate(iii) (2A5PFeCl4) was synthesised by using the slow evaporation solution growth method at room temperature. Structural, optical, and dielectric properties have been investigated. The 2A5PFeCl4 compound crystallises in the monoclinic system (P21/c space group). Its structure can be described as a successive layering of inorganic and organic parts. [FeCl4]- tetrahedral anions and 2-amino-5-picolinium cations are connected by N-H⋯Cl and C-H⋯Cl hydrogen bonds. The optical absorption measurement confirms the semiconductor nature with a band gap of around 2.47 eV. Additionally, the structural and electronic properties of the title compound have been investigated theoretically through DFT calculations. At low frequencies, this material has significant dielectric constants (ε ∼106). Furthermore, the high electrical conductivity, low dielectric loss at high frequencies, and high capacitance show that this new material has great dielectric potential in FET technologies. Due to their high permittivity, these compounds can be employed as gate dielectrics.

Investigation of structural, optical and electrical conductivity of a new organic inorganic bromide: [C12H17N2]2ZnBr4.

A new organic-inorganic hybrid, namely the [C12H17N2]2ZnBr4 compound, has been synthesized and studied by single-crystal X-ray diffraction and optical and complex impedance spectroscopy. It crystallized in the centrosymmetric P21/n space group at room temperature. The asymmetric unit is constituted by [ZnBr4]2- anions, showing slightly distorted tetrahedral geometry, surrounded by four organic (C12H17N2)+ cations. The crystal packing is stabilized by N-H⋯Br and C-H⋯Br hydrogen bonds arranged in a three-dimensional network. The optical absorption measurement confirms the semiconductor nature with a band gap of around 3.94 eV. Additionally, the analysis of Nyquist plots (-Z'' vs. Z') shows that the electrical properties of the material are heavily dependent on frequency and temperature, indicating a relaxation phenomenon and semiconductor-type behavior. Reduction in Z' was observed as a function of temperature and frequency which indicates an increase in ac conductivity and the negative temperature coefficient of resistance. The frequency dependent plots of (-Z'') show that the electrical relaxation is non-Debye in nature. The ac conductivity spectrum obeys Jonscher's universal power law. The Correlated barrier hopping model CBH has been suggested to agree with the conduction mechanism of σ ac for the [C12H17N2]2ZnBr4 compound.

Synthesis, structural and electrical characterization of a new organic inorganic bromide: [(C3H7)4N]2CoBr4.

A new organic inorganic hybrid [TPA]2CoBr4, where TPA = [(C3H7)4N]+ (i.e., tetra-propyl-ammonium) compound has been synthesized by slow evaporation method at room temperature. Single crystal X-ray diffraction (SC-XRD), X-ray powder diffraction (XRPD), thermal analyses, vibrational and complex impedance spectroscopy have been used to characterize both structural, thermal, electrical properties. [TPA]2CoBr4 crystallizes in the monoclinic system (C2/c space group) with the following cell parameters: a = 33.145 (5) Å, b = 14.234 (3) Å, c = 15.081 (2) Å and ß = 110.207 (5)°. In the crystal structure, the organic TPA cations which form layers stacked along the a-axis, are separated from each other by inorganic tetrahedral [CoBr4]2- anions. The XRPD pattern confirms both the high purity of the sample and the crystalline nature of the powder. The differential scanning calorimetry (DSC) analysis shows an endothermic peak at 394 K upon heating which is ascribed to a structural phase transition since no decomposition of the titled compound is evidenced by thermogravimetric analysis. The ac conductivity and the dielectric properties confirm the presence of the phase transition. At the structural phase transition around 394 K, a change from a quantum mechanical tunneling to a correlated barrier hopping conduction models is determined from the temperature dependence of the exponent s of the Jonscher's power law. The analysis of complex impedance spectra shows that the electrical properties of the material are heavily dependent on frequency and temperature, indicating a relaxation phenomenon and semiconductor-type behavior. One single semicircle is detectable in the Nyquist plots of the complex impedance spectra which can be satisfactorily fitted with a combination R//CPE elements assigned to the bulk response. This behavior suggests that the sample is electrically homogeneous. Capacitance analysis proves the high effective permittivity at radio frequencies in the sample.

Topotactic desolvation and condensation reactions of 3D Zn3TiF7(H2O)2(taz)3·S (S = 3H2O or C2H5OH).

Crystals of two new 3D hybrid compounds, trans-Zn3TiF7(H2O)2(taz)3·3H2O and cis-Zn3TiF7(H2O)2(taz)3·C2H5OH, have been obtained by solvothermal synthesis ((taz)- = 1,2,4-triazolate C2H2N3 ligand). Their structures, determined from X-ray single crystal diffraction data in Cm and Pnma space groups, respectively, are based on Zn3N9(H2O)2F3 trimers linked by TiF6 octahedra that build trans- or cis-chains ∞[Zn3TiN9(H2O)2F7]. Water or ethanol in the structure cavities is released below 110 °C to give trans- or cis-Zn3TiF7(H2O)2(taz)3 and, on further heating, these intermediate phases dehydrate and lead to anhydrous trans- or cis-Zn3TiF7(taz)3. At 110 °C, the loss of ethanol concerns only ≈1/3 of the weight of cis-Zn3TiF7(H2O)2(taz)3·C2H5OH while the remaining part subsists up to 180 °C. This behaviour is attributed to a core-shell type configuration. Rehydration in humid air occurs at room temperature for the anhydrous cis-phase. All desolvated, dehydrated or rehydrated phase structures have been determined by X-ray powder diffraction and ab initio Rietveld refinements. All transformations from solvated or hydrated to anhydrous phases are realised without any symmetry change and the trans or cis connection of the TiF6 octahedra is maintained together with the overall features of the 3D networks. The final loss of water molecules induces a condensation reaction that implies the connection of the trimers by fluorine atoms; the structures of the anhydrous phases Zn3TiF7(taz)3 are then described by Zn3N9F4 trimers. 1H and 19F MAS NMR studies, coupled with DFT calculations of NMR parameters, confirm the water loss and support the strutural models while evidencing both the positional disorders, more likely of the organic parts, and the F motions within TiF6 octahedra.

Strong magnetic exchange and frustrated ferrimagnetic order in a weberite-type inorganic-organic hybrid fluoride.

We combine powder neutron diffraction, magnetometry and 57Fe Mössbauer spectrometry to determine the nuclear and magnetic structures of a strongly interacting weberite-type inorganic-organic hybrid fluoride, Fe2F5(H taz). In this structure, Fe2+ and Fe3+ cations form magnetically frustrated hexagonal tungsten bronze layers of corner-sharing octahedra. Our powder neutron diffraction data reveal that, unlike its purely inorganic fluoride weberite counterparts which adopt a centrosymmetric Imma structure, the room-temperature nuclear structure of Fe2F5(H taz) is best described by a non-centrosymmetric Ima2 model with refined lattice parameters a = 9.1467(2) Å, b = 9.4641(2) Å and c = 7.4829(2) Å. Magnetic susceptibility and magnetization measurements reveal that strong antiferromagnetic exchange interactions prevail in Fe2F5(H taz) leading to a magnetic ordering transition at TN = 93 K. Analysis of low-temperature powder neutron diffraction data indicates that below TN, the Fe2+ sublattice is ferromagnetic, with a moment of 4.1(1) µB per Fe2+ at 2 K, but that an antiferromagnetic component of 0.6(3) µB cants the main ferromagnetic component of Fe3+, which aligns antiferromagnetically to the Fe2+ sublattice. The zero-field and in-field Mössbauer spectra give clear evidence of an excess of high-spin Fe3+ species within the structure and a non-collinear magnetic structure. This article is part of the theme issue 'Mineralomimesis: natural and synthetic frameworks in science and technology'.

A magnetisation and Mössbauer study of triazole (M1-x2+Mx3+)M3+F5(Htaz)1-x(taz)x weberites (M = Fe, Co, Mn, Zn, Ga, V).

A series of triazole fluoride weberites (M1-x2+Mx3+)M3+F5(Htaz)1-x(taz)x is obtained by hydrothermal synthesis. All phases are found to be isostructural to ZnAlF5(Htaz) by powder X-ray diffraction. Weberite structures are prone to induce the magnetic frustration of antiferromagnetic interactions originating from the cationic topology of HTB layers. The (nD) magnetic properties of (0D) Co-Ga, (1D) Zn-Fe, (3D) Fe-Ga, Mn-Fe, Co-Fe and Co-V couples are thus reported. Co2+ or Fe2+ magnetic anisotropy induces a negative magnetisation below TN and compensation temperatures for Mn-Fe and Co-Fe couples. All iron 3D magnetic phases exhibit high Néel temperatures, between 81 K and 102 K, and large |θP/TN| ratios, signalling strong magnetic frustration. Their cation site occupancies and the deduced (de)protonation states of the amine are accurately determined by 57Fe Mössbauer spectrometry. In addition, this spectroscopy evidences a subtle effect of the atmosphere that surrounds the samples: the magnetic ordering temperatures TN decrease significantly when the samples are cooled under vacuum with respect to samples that are cooled at ambient pressure. This novel phenomenon, which is highlighted for all studied (3D) triazole iron weberites, is reversible, and thus provides promising perspectives for understanding the underlying mechanism.

Bis(butane-1,4-diammonium) di-µ-oxido-bis[trifluoridooxidomolybdate(V)] monohydrate.

The title compound, (C4H14N2)2[Mo2O4F6]·H2O, was obtained by solvothermal reaction at 443 K for 72 h from a mixture of MoO3, HF, 1,4-diamino-butane (dab), water and ethyl-ene glycol. The structure consists of [Mo2O4F6](4-) anionic dimers containing strongly distorted MoO3F3 octa-hedra (with twofold symmetry), diprotonated dab cations and water mol-ecules (twofold symmetry) in the ratio 1:2:1. The cohesion of the three-dimensional structure is ensured through N-H⋯O, N-H⋯F and O-H⋯F inter-actions.

A new organic-inorganic hybrid oxyfluorotitanate [Hgua]2·(Ti5O5F12) as a transparent UV filter.

A new generation UV absorber is obtained by microwave-heating-assisted hydrothermal synthesis: [Hgua](2)·(Ti(5)O(5)F(12)). The structure of this hybrid titanium(IV) oxyfluoride is ab initio determined from powder X-ray data by combining a direct space method, Rietveld refinement [orthorhombic, Cmm2, a = 22.410(1) Å, b = 11.191(1) Å, c = 3.802(1) Å], and density functional theory geometry optimization. The three-dimensional network is built up from infinite inorganic layers (∞)(Ti(5)O(5)F(12)) separated by guanidinium cations. The theoretical optical gap (3.2 eV) estimated from density of state calculations is in good agreement with the experimental gap (3.3 eV) obtained by UV-vis diffuse reflectivity. The optical absorption is mainly due to O(2p) → Ti(3d) and F(2p) → Ti(3d) transitions at higher energies. The refraction index is low in the visible range (n ≈ 1.9) compared to that of TiO(2) and, consequently, [Hgua](2)·(Ti(5)O(5)F(12)) shows a good transparency adapted to UV shielding. Under UV irradiation at 254 nm for 40 h, the white microcrystalline powder turns to light purple-gray. This color change is caused by the reduction of Ti(IV) to Ti(III), confirmed by magnetic measurements.

Diethyl-enetriaminium hexa-fluorido-titanate(IV) fluoride.

The title compound, (C(6)H(21)N(4))[TiF(6)]F, was synthesized by the reaction of TiO(2), tris-(2-amino-ethyl)amine, HF and ethanol at 463 K in a microwave oven. The crystal structure consists of two crystallographically independent [TiF(6)](2-) anions, two fluoride anions and two triply-protonated tris-(2-amino-ethyl)-amine cations. The Ti atoms are coordinated by six F atoms within slightly distorted octa-hedra. The anions and cations are connected by inter-molecular N-H⋯F hydrogen bonds.

Backbone dynamics and solution structure refinement of the 15N-labeled human oncogenic protein p13MTCP1: comparison with X-ray data.

Two related oncogenes, TCL1 and MTCP1, are overexpressed in certain T-cell prolymphocytic leukemias as a result of chromosomal rearrangements that involve the translocation of one T-cell receptor gene to either chromosome 14q32 or Xq28, respectively. The human oncoprotein p13MTCP1 is coded by the MTCP1 gene and its primary sequence is highly and only homologous to that of p14TCL1, the product of TCL1. These two proteins likely represent the first members of a new family of oncogenic proteins. A previous model of the three-dimensional solution structure of p13MTCP1 was determined recently using exclusively homonuclear proton two-dimensional NMR methods and, almost simultaneously, high-resolution crystal structures of p13MTCP1 and p14TCL1 appeared in the literature. In order to gain more insight into the details of the solution structure, we uniformly labeled p13MTCP1 with nitrogen-15. The refined structure benefits from 520 additional NOEs, extracted from either 15N-edited 3D experiments or homonuclear 2D NOESY recorded at 800 MHz, and from a nearly complete set of phi angular restraints. Measurements of 15N spin relaxation times and heteronuclear 15N[1H]NOEs at two magnetic field strengths provided additional insights into the dynamics of the protein backbone. On the basis of these new results, a putative binding surface for this particular class of oncogenes is discussed.

Acetate stimulates flux through the tricarboxylic acid cycle in rabbit renal proximal tubules synthesizing glutamine from alanine: a 13C NMR study.

Although glutamine synthesis has a major role in the control of acid-base balance and ammonia detoxification in the kidney of herbivorous species, very little is known about the regulation of this process. We therefore studied the influence of acetate, which is readily metabolized by the kidney and whose metabolism is accompanied by the production of bicarbonate, on glutamine synthesis from variously labelled [(13)C]alanine and [(14)C]alanine molecules in isolated rabbit renal proximal tubules. With alanine as sole exogenous substrate, glutamine and, to a smaller extent, glutamate and CO(2), were the only significant products of the metabolism of this amino acid, which was removed at high rates. Absolute fluxes through the enzymes involved in alanine conversion into glutamine were assessed by using a novel model describing the corresponding reactions in conjunction with the (13)C NMR, and to a smaller extent, the radioactive and enzymic data. The presence of acetate (5 mM) led to a large stimulation of fluxes through citrate synthase and alpha-oxoglutarate dehydrogenase. These effects were accompanied by increases in the removal of alanine, in the accumulation of glutamate and in flux through the anaplerotic enzyme pyruvate carboxylase. Acetate did not alter fluxes through glutamate dehydrogenase and glutamine synthetase; as a result, acetate did not change the accumulation of ammonia, which was negligible under both experimental conditions. We conclude that acetate, which seems to be an important energy-provider to the rabbit renal proximal tubule, simultaneously traps as glutamate the extra nitrogen removed as alanine, thus preventing the release of additional ammonia by the glutamate dehydrogenase reaction.

Refined solution structure and backbone dynamics of 15N-labeled C12A-p8MTCP1 studied by NMR relaxation.

MTCP1 (for Mature-T-Cell Proliferation) was the first gene unequivocally identified in the group of uncommon leukemias with a mature phenotype. The three-dimensional solution structure of the human p8MTCP1 protein encoded by the MTCP1 oncogene has been previously determined by homonuclear proton two-dimensional NMR methods at 600 MHz: it consists of an original scaffold comprising three alpha-helices, associated with a new cysteine motif. Two of the helices are covalently paired by two disulfide bridges, forming an alpha-hairpin which resembles an antiparallel coiled-coil. The third helix is orientated roughly parallel to the plane defined by the alpha-antiparallel motif and appears less well defined. In order to gain more insight into the details of this new scaffold, we uniformly labeled with nitrogen-15 a mutant of this protein (C12A-p8MTCP1) in which the unbound cysteine at position 12 has been replaced by an alanine residue, thus allowing reproducibly high yields of recombinant protein. The refined structure benefits from 211 additional NOEs, extracted from 15N-edited 3D experiments, and from a nearly complete set of phi angular restraints allowing the estimation of the helical content of the structured part of the protein. Moreover, measurements of 15N spin relaxation times and heteronuclear 15N¿1H¿NOEs provided additional insights into the dynamics of the protein backbone. The analysis of the linear correlation between J(0) and J(omega) was used to interpret relaxation parameters. It appears that the apparent relative disorder seen in helix III is not simply due to a lack of experimental constraints, but associated with substantial contributions of sub-nanosecond motions in this segment.

[Structural, dynamic and interaction studies of proteins: the example of immunology]. / Etudes structurales, dynamiques et des interactions des protéines: l'exemple de l'immunologie.

The three-dimensional structure of a protein or of one of its functional domains cannot be predicted simply from the amino-acid sequence. It has to be determined either in the crystal, generally by X-ray diffraction, or in solution by high resolution NMR, or it can be modelled by comparison with a highly homologous protein. It cannot be represented simply by an average set of atomic coordinates. The dynamics of the molecule is part of its definition. The relative role of the structure and of the local and segmental mobility will be illustrated for recognition processes, mainly in immunological reactions. A unique conformational domain, member of the immunoglobulin superfamily, recognises differently its partners for an antigen-antibody reaction or for a cell adhesion process involving immunological determinants such as CD2 or CD4. Similar structural domains can be observed for completely different amino acid sequences, with the same type of dynamical properties, e.g. in neocarzinostatin. Restrained mobility of CDR loops and water molecules participation at the interface can explain the rapid binding of the ligands in AG/AB reactions, but cellular adhesion involves more hydrophobic and rigid interactions. This difference can be related to evolutionary aspects. Recognition mechanisms in cellular immunology, e.g. that of an intracellular foreign viral protein by a T lymphocyte cell, involve rather different biochemical processes in the so-called "peptidic self" model including proteolysis and cell surface presentation of the resulting peptides by MHC Class I proteins. These complexes are then recognised by the T cell receptors. The binding site of the TCR alpha and beta chains are structurally related to the antigen binding site of immunoglobulins. The peptide is anchored at both C- and N-terminals and should possess a restrained mobility. Recognition is thus a similar structural and dynamical process as in AG/AB reactions but is more secure due to the larger number of epitopes for a single protein.

Solution structure of the recombinant human oncoprotein p13MTCP1.

The human oncoprotein p13MTCP1 is coded by the MTCP1 gene, a gene involved in chromosomal translocations associated with T-cell prolymphocytic leukemia, a rare form of human leukemia with a mature T-cell phenotype. The primary sequence of p13MTCP1 is highly and only homologous to that of p14TCL1, a product coded by the gene TCL1 which is also involved in T-cell prolymphocytic leukemia. These two proteins probably represent the first members of a new family of oncogenic proteins. We present the three-dimensional solution structure of the recombinant p13MTCP1 determined by homonuclear proton two-dimensional NMR methods at 600 MHz. After proton resonance assignments, a total of 1253 distance restraints and 64 dihedral restraints were collected. The solution structure of p13MTCP1 is presented as a set of 20 DYANA structures. The rmsd values with respect to the mean structure for the backbone and all heavy atoms for the conformer family are 1.07 +/- 0.19 and 1.71 +/- 0.17 A, when the structured core of the protein (residues 11-103) is considered. The solution structure of p13MTCP1 consists of an orthogonal beta-barrel, composed of eight antiparallel beta-strands which present an original arrangement. The two beta-pleated loops which emerge from this barrel might constitute the interaction surface with a potential molecular partner.

Crystal structure of p14TCL1, an oncogene product involved in T-cell prolymphocytic leukemia, reveals a novel beta-barrel topology.

BACKGROUND: Chromosome rearrangements are frequently involved in the generation of hematopoietic tumors. One type of T-cell leukemia, T-cell prolymphocytic leukemia, is consistently associated with chromosome rearrangements characterized by the juxtaposition of the TCRA locus on chromosome 14q11 and either the TCL1 gene on 14q32.1 or the MTCP1 gene on Xq28. The TCL1 gene is preferentially expressed in cells of early lymphoid lineage; its product is a 14 kDa protein (p14TCL1), expressed in the cytoplasm. p14TCL1 has strong sequence similarity with one product of the MTCP1 gene, p13MTCP1 (41% identical and 61% similar). The functions of the TCL1 and MTCP1 genes are not known yet. They have no sequence similarity to any other published sequence, including those of well-documented oncogene families responsible for leukemia. In order to gain a more fundamental insight into the role of this particular class of oncogenes, we have determined the three-dimensional structure of p14TCL1. RESULTS: The crystal structure of p14TCL1 has been determined at 2.5 A resolution. The structure was solved by molecular replacement using the solution structure of p13MTCP1, revealing p14TCL1 to be an all-beta protein consisting of an eight-stranded antiparallel beta barrel with a novel topology. The barrel consists of two four-stranded beta-meander motifs, related by a twofold axis and connected by a long loop. This internal pseudo-twofold symmetry was not expected on basis of the sequence alone, but structure-based sequence analysis of the two motifs shows that they are related. The structures of p13MTCP1 and p14TCL1 are very similar, diverging only in regions that are either flexible and/or involved in crystal packing. p14TCL1 forms a tight crystallographic dimer, probably corresponding to the 28 kDa species identified in solution by gel filtration experiments. CONCLUSIONS: Structural similarities between p14TCL1 and p13MTCP1 suggest that their (unknown) function may be analogous. This is confirmed by the fact that these proteins are implicated in analogous diseases. Their structure does not show similarity to other oncoproteins of known structure, confirming their classification as a novel class of oncoproteins.

Crystal structure of a new RNA-binding domain from the antiterminator protein SacY of Bacillus subtilis.

SacY belongs to a family of, at present, seven bacterial transcriptional antiterminators. The RNA-binding and antitermination capacity of SacY resides in the 55 amino acids at the N-terminal [SacY(1-55)]. The crystal structure at 2 A resolution shows that SacY(1-55) forms a dimer in the crystal, in accordance with the NMR solution structure. The structure of the monomer is a four-stranded beta-sheet with a simple beta1beta2beta3beta4 topology. One side of the sheet is covered by a long surface loop and the other side forms the dimer interface. The dimer is stabilized by the orthogonal stacking of the two beta-sheets. The crystal structure is in excellent agreement with the NMR solution structure (r.m.s. distance for C alpha coordinates is 1.3 A). The structure of SacY(1-55) reveals a new RNA-binding motif.

Solution structure of human p8MTCP1, a cysteine-rich protein encoded by the MTCP1 oncogene, reveals a new alpha-helical assembly motif.

MTCP1 (for Mature-T-Cell Proliferation) is the first gene unequivocally identified in the group of uncommon leukemias with a mature phenotype. The three-dimensional solution structure of the human p8(MTCP1) protein encoded by the MTCP1 oncogene was determined by homonuclear proton two-dimensional NMR methods at 600 MHz. After sequence specific assignments, a total of 931 distance restraints and 57 dihedral restraints were collected. The location of the three previously unassigned disulfide bridges was determined from preliminary DIANA structures, using a statistical analysis of intercystinyl distances. The solution structure of p8(MTCP1) is presented as a set of 30 DIANA structures, further refined by restrained molecular dynamics using a simulated annealing protocol with the AMBER force field. The r.m.s.d. values with respect to the mean structure for the backbone and all heavy atoms for a family of 30 structures are 0.73(+/-0.28) and 1.17(+/-0.23) A, when the structured core of the protein (residues 5 to 63) is considered. The solution structure of p8(MTCP1) reveals an original scaffold consisting of three alpha helices, associated with a new cysteine motif. Two of the helices are covalently paired by two disulfide bridges, forming an alpha-hairpin which resembles an antiparallel coiled-coil. The third helix is oriented roughly parallel to the plane defined by the alpha-antiparallel motif and its axis forms an angle of approximately 60 degrees with respect to the main axis of this motif.