The location and orientation of the heme in yeast cytochrome c peroxidase has been determined from a 2.5 A electron density map phased with two isomorphous mercury derivatives. The noncovalently bound heme is located in a crevice open to the solvent and is oriented so that the two propionate side chains extend toward the surface of the enzyme molecule. The crevice is lined with side chains that...

A series of 0-D, 1-D, and 2-D metal-organic compounds through reactions of quinoline-2,3-dicarboxylic acid (2,3-H(2)qldc) with transition metal salts MCl(2), namely, M(2,3-Hqldc)(2)(H(2)O)(2) (M = Co(1), Zn(4) and Cd(7)), [M(3-qlc)(2)(H(2)O)(2)](n) (M = Co(2), Zn(5) and Cd(8)), M(2-qldc-3-OCH(3))(2)(CH(3)OH)(2) (M = Co(3) and Zn(6)) and [Cd(2,3-qldc-OCH(3))(μ(2)-Cl)](2n) (9) (where, 3-Hqlc = qu...

Crystal engineering has exclusively focused on the development of advanced materials based small organic molecules. We now demonstrate how cocrystallization a polymer yields material with significantly enhanced thermal stability but equivalent mechanical flexibility. Isomorphous replacement one cocrystal components enables formation solid solutions melting points that can be readily fine-tuned ...

The new flexible spacer ligand 1,3-bis(4-pyridyl)propane-N,N'-dioxide forms three classes of isomorphous compounds with metal(iI) thiocyanates at controlled ligand-metal molar ratios, and its mu3-O,O,O' mode leads to a pair of coordination networks having the same (4, 4) topological characteristics but different mono- and di-nuclear nodes.

In the cation of the title compound, C(7)H(7)N(2) (+)·Br(-), all non-H atoms are essentially coplanar [r.m.s. deviation = 0.010 (5) Å]. The compound is isomorphous with the chloride analogue. In the crystal, the cations and anions are connected by N-H⋯Br hydrogen bonds.

The 3D structure determination of biological macromolecules by X-ray crystallography suffers from a phase problem: to perform Fourier transformation to calculate real space density maps, both intensities and phases of structure factors are necessary; however, measured diffraction patterns give only intensities. Although serial femtosecond crystallography (SFX) using X-ray free electron lasers (...

An organic anion, 2-bromoethanesulfonate (BrC2H4SO3?), provides one bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) and two bis(ethylenedithio)tetraselenafulvalene (BETS) salts, the compositions of which are ?’’-?’’-(BEDT-TTF)2BrC2H4SO3 (1), ?’’-?’’-(BETS)2BrC2H4SO3 (2), ?-(BETS)2BrC2H4SO3 (3), respectively. Compound 1 shows a metal–insulator transition at around 70 K. 2 is isomorphous to 1, 3...