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The transmembrane intracellular lectin ER–Golgi intermediate compartment protein 53 (ERGIC-53) and the soluble EF-hand multiple coagulation factor deficiency protein 2 (MCFD2) form a complex that functions as a cargo receptor, trafficking various glycoproteins between the endoplasmic reticulum (ER) and the Golgi apparatus. It has been demonstrated that the carbohydrate-recognition domain (CRD) of ERGIC-53 (ERGIC-53CRD) interacts with N-linked glycans on cargo glycoproteins, whereas MCFD2 recognizes polypeptide segments of cargo glycoproteins. Crystal structures of ERGIC-53CRD complexed with MCFD2 and mannosyl oligosaccharides have revealed protein–protein and protein–sugar binding modes. In contrast, the polypeptide-recognition mechanism of MCFD2 remains largely unknown. Here, a 1.60 Å resolution crystal structure of the ERGIC-53CRD–MCFD2 complex is reported, along with three other crystal forms. Comparison of these structures with those previously reported reveal that MCFD2, but not ERGIC-53–CRD, exhibits significant conformational plasticity that may be relevant to its accommodation of various polypeptide ligands.

Factor for inversion stimulation (Fis) is a versatile bacterial nucleoid-associated protein that can directly bind and bend DNA to influence DNA topology. It also plays crucial roles in regulating bacterial virulence factors and in optimizing bacterial adaptation to various environments. Fis from Pseudomonas aeruginosa (PA4853, referred to as PaFis) has recently been found to be required for virulence by regulating the expression of type III secretion system (T3SS) genes. PaFis can specifically bind to the promoter region of exsA, which functions as a T3SS master regulator, to regulate its expression and plays an essential role in transcription elongation from exsB to exsA. Here, the crystal structure of PaFis, which is composed of a four-helix bundle and forms a homodimer, is reported. PaFis shows remarkable structural similarities to the well studied Escherichia coli Fis (EcFis), including an N-terminal flexible loop and a C-terminal helix–turn–helix (HTH) motif. However, the critical residues for Hin-catalyzed DNA inversion in the N-terminal loop of EcFis are not conserved in PaFis and further studies are required to investigate its exact role. A gel-electrophoresis mobility-shift assay showed that PaFis can efficiently bind to the promoter region of exsA. Structure-based mutagenesis revealed that several conserved basic residues in the HTH motif play essential roles in DNA binding. These structural and biochemical studies may help in understanding the role of PaFis in the regulation of T3SS expression and in virulence.

The title compound [systematic name: 4-(2,3-Dichlorophenyl)benzene-1,2-diol], C12H8Cl2O2, is a putative di­hydroxy­lated metabolite of 2,3-di­chloro­biphenyl (PCB 5). The title structure displays intra­molecular O—H⋯O hydrogen bonding, and the π–π stacking distance between inversion-related chlorinated benzene rings of the title compound is 3.371 (3) Å. The dihedral angle between two benzene rings is 59.39 (8)°.

The asymmetric unit of the title MOF, [Zn5(C14H5NO10S2)2(OH)2(H2O)10]n comprises three ZnII atoms, one of which is located on a centre of inversion, a tetra-negative carboxyl­ate ligand, one μ3-hydroxide and five water mol­ecules, each of which is coordinated. The ZnII atom, lying on a centre of inversion, is coordinated by trans sulfoxide-O atoms and four water mol­ecules in an octa­hedral geometry. Another ZnII atom is coordinated by two carboxyl­ate-O atoms, one hy­droxy-O, one sulfoxide-O and a water-O atom to define a distorted trigonal–bipyramidal geometry; a close Zn⋯O(carboxyl­ate) inter­action derived from an asymmetrically coordinating ligand (Zn—O = 1.95 and 3.07 Å) suggests a 5 + 1 coordination geometry. The third ZnII atom is coordinated in an octa­hedral fashion by two hy­droxy-O atoms, one carboxyl­ate-O, one sulfoxide-O and two water-O atoms, the latter being mutually cis. In all, the carboxyl­ate ligand binds six ZnII ions leading to a three-dimensional architecture. In the crystal, all acidic donors form hydrogen bonds to oxygen acceptors to contribute to the stability of the three-dimensional architecture.

The structure of the title compound, C24H26S2, an example of a pincer ligand with an SCS-chelation motif, illustrates the steric effects of the methyl groups in the thio­phenyl rings at the 2- and 6-positions, forcing a dissimilar spatial orientation of the thio­phenyl rings relative to the central aryl group [dihedral angles = 33.58 (7) and 40.49 (7)°]. In the crystal, weak S⋯S contacts [3.4009 (7) Å] link the mol­ecules into inversion dimers.

The title compound, C4H9N5O2+·SO42−·H2O, is the monohydrate of the commercially available compound `C4H7N5O·H2SO4·xH2O'. It is obtained by reprecipitation of C4H7N5O·H2SO4·xH2O from dilute sodium hydroxide solution with dilute sulfuric acid. The crystal structure of anhydrous 2,4,5-tri­amino-1,6-di­hydro­pyrimidin-6-one sulfate is known, although called by the authors 5-amminium-6-amino-isocytosinium sulfate [Bieri et al. (1993). Private communication (refcode HACDEU). CCDC, Cambridge, England]. In the structure, the sulfate group is deprotonated, whereas one of the amino groups is protonated (R2C—NH3+) and one is rearranged to a protonated imine group (R2C=NH2+). This arrangement is very similar to the known crystal structure of the anhydrate. Several tautomeric forms of the investigated mol­ecule are possible, which leads to questionable proton attributions. The measured data allowed the location of all hydrogen atoms from the residual electron density. In the crystal, ions and water mol­ecules are linked into a three-dimensional network by N—H⋯O and O—H⋯O hydrogen bonds.

In the title compound, [CuCl2(C9H18N4)]·CH3OH, the central CuII ion is coordinated by three N atoms from the pyrazole derivative ligand and two chloride co-ligands. The coordination geometry around the CuII ion is distorted trigonal–bipyramidal. In the crystal, the mol­ecules are linked by C—H⋯O, C—H⋯Cl and O—H⋯Cl hydrogen bonds, forming a three-dimensional framework with the lattice solvent mol­ecule.

In the complex cation of title compound, [Fe(C56H52N4)(C5H8N2)2]ClO4·1.5C6H5Cl, the ironIII atom is coordinated in a distorted octa­hedral manner by four pyrrole N atoms of the porphyrin ring system in the equatorial plane, and by two N atoms of the 1-ethyl­imidazole ligands in the axial sites. A disordered perchlorate anion and one and a half chloro­benzene solvent mol­ecules are also present. The cationic complex exhibits a highly ruffled porphyrin core. The average Fe—Np (Np is a porphyrin N atom) bond length is 1.988 (5), and the axial Fe—NIm (NIm is an imidazole N atom) bond lengths are 1.962 (3) and 1.976 (3) Å. The two 1-ethyl­imidazole ligands are inclined to each other by a dihedral angle of 68.62 (16)°. The dihedral angles between the 1-ethyl­imidazole planes and the planes of the closest Fe—Np vector are 28.52 (18) and 43.57 (13)°. Inter­molecular C—H⋯Cl inter­actions are observed.

The redetermination of the crystal structure of barium oxidotellurate(IV) monohydrate allowed the localization of the hydrogen atoms that were not determined in the previous study [Nielsen, Hazell & Rasmussen (1971). Acta Chem. Scand. 25, 3037–3042], thus making an unambiguous assignment of the hydrogen-bonding scheme possible. The crystal structure shows a layered arrangement parallel to (001), consisting of edge-sharing [BaO6(H2O)] polyhedra and flanked by isolated [TeO3] trigonal pyramids on the top and bottom. O—H⋯O hydrogen bonds of medium strength link adjacent layers along [001].

In the title 1:1 co-crystal [systematic name: 6-chloro­pyridin-2-amine–penta­nedioic acid (1/1)], C5H5ClN2·C5H8O4, the pyridine ring is essentially planar, with a maximum deviation of 0.003 (1) Å. The base and acid mol­ecules are linked via N—H⋯O and O—H⋯N hydrogen bonds, while inversion-related acid mol­ecules are linked via pairs of O—H⋯O hydrogen bonds. These inter­actions together with a C—H⋯O hydrogen bond connect the two components, forming (001) sheets.

In the crystal structure of the title compound, [Sn(C42H26N6)(C7H5O2)2], the SnIV ion is located on a crystallographic inversion centre and is octa­hedrally coordinated with an N4O2 set. Four N atoms of the porphyrin ring form the equatorial plane while the axial positions are occupied by two O atoms from benzoate anions. The molecular packing of the title complex involves non-classical hydrogen bonds of the types C—H⋯O and C—H⋯N, leading to a three-dimensional network structure.

The title compound, C13H10INO, is not planar as the dihedral angle between the planes of the two aryl rings is 44.5 (9)°. The configuration about the central C=N bond is E, and there is an intra­molecular O—H⋯N hydrogen bond which generates an S(6) ring. The mol­ecular packing is stabilized by weak C—H⋯π inter­actions. The structure was refined as a two-component inversion twin.

The title compound, [Co(NCS)2(C15H22N2O2)2] or C32H44CoN6O4S2, was prepared from cobalt(II) nitrate, benzyl carbazate and ammonium thio­cyanate in the presence of 4-hepta­none. The compound crystallizes with two centrosymmetric complexes in which the cobalt(II) atoms have a trans-CoO2N4 octa­hedral coordination geometry. In the crystal, N—H⋯S, C—H⋯S and C—H⋯.π contacts stack the complex mol­ecules along the b-axis direction.

6-Methyluracil, C5H6N2O2, exists in two crystalline phases: form (I), monoclinic, space group P21/c [Reck et al. (1988). Acta Cryst. A44, 417–421] and form (II), monoclinic, space group C2/c [Leonidov et al. (1993). Russ. J. Phys. Chem. 67, 2220–2223]. The structure of polymorph (II) has been redetermined providing a significant increase in the precision of the derived geometric parameters. In the crystal, mol­ecules form ribbons approximately running parallel to the c-axis direction through N—H⋯O hydrogen bonds. The radical differences observed between the crystal packing of the two polymorphs may be responsible in form (II) for an increase in the contribution of the polar canonical forms C—(O−)=N—H+ relative to the neutral canonical form C(=O)—N—H induced by hydrogen-bonding inter­actions.

In the title compound, [Ba(C10H20O5)2][Zn(NCS)4], the 15-crown-5 mol­ecules are disordered over two positions with site occupancies of 0.706 (4) and 0.294 (4). The Ba2+ ions are sandwiched between the 15-crown-5 rings and Zn2+ ions are surrounded by four N atoms from the thio­cyanate ligands in a distorted tetra­hedral geometry. The crystal studied was refined as an inversion twin.

In the mol­ecule of the title N,N'-disubstituted imidazol-2-yl­idene palladium(II) complex, [PdBr2(C21H24N4O)]·CH2Cl2, the palladium(II) atom adopts a slightly distorted square-planar coordination (r.m.s. deviation = 0.0145 Å), and the five-membered chelate ring is almost planar [maximum displacement = 0.015 (8) Å]. The mol­ecular conformation is enforced by intra­molecular C—H⋯Br hydrogen bonds. In the crystal, complex mol­ecules and di­chloro­methane mol­ecules are linked into a three-dimensional network by C—H⋯O and C—H⋯Br hydrogen bonds.

The title compound, C13H30N+·Br− (systematic name: N,N,N-trimethyl-1-deca­naminium bromide), forms crystals having a bilayer structure, comprised of layers of tri­methyl­ammonium cations and bromide anions separated by the inter-digitated n-decyl groups of the cation; close ammonium-methyl-C—H⋯Br contacts connect the ions. The n-decyl chain adopts a slightly distorted all-trans conformation. The n-decyl chain exhibits positional disorder with all atoms at half occupancy. The sample was a racemic twin.

In the title compound, [Cd2(C9H6O5)2(H2O)2]n, the crystallographically distinct CdII cations are coordinated in penta­gonal–bipyramidal and octa­hedral fashions. The 2-(carb­oxy­meth­oxy)benzoate (cmb) ligands connect the Cd atoms into [Cd2(cmb)2(H2O)2)]n coordination polymer ribbons that are oriented along the a-axis direction. Supra­molecular layers are formed parallel to (01overline{1}) by O—H⋯O hydrogen bonding between the ribbons. The supra­molecular three-dimensional crystal structure of the title compound is then constructed by π–π stacking inter­actions with a centroid–centroid distance of 3.622 (2) Å between cmb ligands in adjacent layer motifs.

The asymmetric unit of the title sulfodi­imide, C22H22N2OS, consists of two crystallographically independent mol­ecules with similar conformations The environment around each sulfur atom is a slightly distorted tetra­hedron with two S=N bonds and two S—C bonds. The S= N(m-methyl­benzo­yl) and S=N(NEt) bond lengths are 1.584 (3) and 1.528 (2) Å, respectively, for one mol­ecule, and 1.575 (2) and 1.529 (3) Å, respectively, for the other. The dihedral angles between the two phenyl rings in the mol­ecules are 86.76 (8) and 82.49 (8)°. The N—S—N—C(m-methyl­benzo­yl) and N—S—N—C(eth­yl) torsion angles are −60.5 (2) and −50.28 (19)°, respectively, for one mol­ecule, and 62.9 (2) and 44.2 (3)°, respectively, for the other. In the crystal, each independent mol­ecule is linked to its inversion-related mol­ecule via a pair of C—H⋯O hydrogen bonds, forming a dimer.

The title compound, C21H16O2, was isolated from the reaction of 1-(2-meth­oxy­eth­oxy)-1-vinyl­cyclo­propane, 4-ethynylbiphenyl, and CO in a [5 + 1 + 2 + 1] cyclo­addition reaction catalysed by [Rh(CO)2Cl]2. The crystals precipitated directly from the crude reaction mixture. A hydrogen-bonding framework between the hy­droxy and carbonyl groups of a symmetry-related neighbour connects the mol­ecules into chains running parallel to the crystallographic c axis. A minor non-merohedral twin component was included in the refinement.

The mol­ecular structure of the title compound, C18H15ISi, which crystallizes in the space group C2/c, does not exhibit any unusual features. Two weak C—H⋯π inter­actions may help to consolidate the packing. The present structure is not isostructural with the known Ph3SiX (X = F, Cl or Br) compounds.

In the title compound, C14H14ClFN2O2S, the di­hydro­pyrimidine ring adopts a shallow-boat conformation and subtends a dihedral angle of 81.91 (17)° with the phenyl ring. In the crystal, N—H⋯O, N—H⋯S and C—H⋯F hydrogen bonds and C—H⋯π inter­actions are found.

The title compound {systematic name: [2-(1H-indol-3-yl)eth­yl](meth­yl)propyl­amine}, C14H20N2, has a single mol­ecule in the asymmetric unit. The mol­ecules in the unit cell are held together in infinite one-dimensional chains along [010] through N—H⋯N hydrogen bonds between indole H atoms and tri­alkyl­amine N atoms.