Refinement of multidomain protein structures by combination of solution small-angle X-ray scattering and NMR data

Determination of the 3D structures of multidomain proteins by solution NMR methods presents a number of unique challenges related to their larger molecular size and the usual scarcity of constraints at the interdomain interface, often resulting in a decrease in structural accuracy. In this respect, experimental information from small-angle scattering of X-ray radiation in solution (SAXS) presents a suitable complement to the NMR data, as it provides an independent constraint on the overall molecular shape. A computational procedure is described that allows incorporation of such SAXS data into the mainstream high-resolution macromolecular structure refinement. The method is illustrated for a two-domain 177-amino-acid protein, gammaS crystallin, using an experimental SAXS data set fitted at resolutions from approximately 200 A to approximately 30 A. Inclusion of these data during structure refinement decreases the backbone coordinate root-mean-square difference between the derived model and the high-resolution crystal structure of a 54% homologous gammaB crystallin from 1.96 +/- 0.07 A to 1.31 +/- 0.04 A. Combining SAXS data with NMR restraints can be accomplished at a moderate computational expense and is expected to become useful for multidomain proteins, multimeric assemblies, and tight macromolecular complexes.     

Erratum to: Synthesis and Biological Activity of New Aminophosphabetaines

Russian Journal of General Chemistry - Erratum     

Catechol-Containing Schiff Bases on Thiacalixarene: Synthesis,Copper (II) Recognition,and Formation of Organic-Inorganic Copper-Based Materials

For the first time, a series of catechol-containing Schiff bases, tetrasubstituted at the lower rim thiacalix[4]arene derivatives in three stereoisomeric forms, cone, partial cone, and 1,3-alternate, were synthesized. The structure of the obtained compounds was proved by modern physical methods, such as NMR, IR spectroscopy, and HRMS. Selective recognition (K_b difference by three orders of magnitude) of copper (II) cation in the series of d-metal cations (Cu²⁺, Ni²⁺, Co²⁺, Zn²⁺) was shown by UV-vis spectroscopy. Copper (II) ions are coordinated at the nitrogen atom of the imine group and the nearest oxygen atom of the catechol fragment in the thiacalixarene derivatives. High thermal stable organic-inorganic copper-based materials were obtained on the base of 1,3-alternate + Cu (II) complexes.     

Combined Use of Residual Dipolar Couplings and Solution X-ray Scattering To Rapidly Probe Rigid-Body Conformational Transitions in a Non-phosphorylatable Active-Site Mutant of the 128 kDa Enzyme I Dimer

The first component of the bacterial phosphotransferase system, enzyme I (EI), is a multidomain 128 kDa dimer that undergoes large rigid-body conformational transitions during the course of its catalytic cycle. Here we investigate the solution structure of a non-phosphorylatable active-site mutant in which the active-site histidine is substituted by glutamine. We show that perturbations in the relative orientations and positions of the domains and subdomains can be rapidly and reliably determined by conjoined rigid-body/torsion angle/Cartesian simulated annealing calculations driven by orientational restraints from residual dipolar couplings and shape and translation information afforded by small- and wide-angle X-ray scattering. Although histidine and glutamine are isosteric, the conformational space available to a Gln side chain is larger than that for the imidazole ring of His. An additional hydrogen bond between the side chain of Gln189 located on the EIN(α/β) subdomain and an aspartate (Asp129) on the EIN(α) subdomain results in a small (～9°) reorientation of the EIN(α) and EIN(α/β) subdomains that is in turn propagated to a larger reorientation (～26°) of the EIN domain relative to the EIC dimerization domain, illustrating the positional sensitivity of the EIN domain and its constituent subdomains to small structural perturbations.     

The development of turbulence in the active medium of a fast-flow gas-discharge laser

The effect of pump nonequilibrium on the heat generation and the parameters of turbulent flow in the active medium of a fast-flow gas-discharge laser is studied. It is shown that the amplitudes of the turbulent pulsations of the density and refractive index of the active medium depend on the pump method and the degree of saturation by laser radiation and grow with the pump level. Criteria for estimating the effect of turbulence on the quality of the active medium are presented. A model is proposed that relates the build-up of the turbulent pulsations of the gas density and refraction to the heterogeneous heat release in the nonequilibrium active medium. The effect is determined by both the growth of the isobar local temperature pulsations and the ionization-overheating instability. In the case of dc-discharge pumping, the optical inhomogeneity of the active medium may substantially exceed that for the high-frequency discharge pumping. Original Text ? Astro, Ltd., 2006.     

Specific features of the transformation of local levels into an impurity band of Ag<Subscript>1−<Emphasis Type="Italic">p</Emphasis></Subscript>Al<Subscript><Emphasis Type="Italic">p</Emphasis></Subscript> disordered solid solutions

The phonon densities of states in disordered solid solutions of aluminum in silver are determined using the Jacobi matrix method. The transformation of discrete vibrational levels (local vibrational modes) into an impurity band with increasing concentration of impurity atoms is investigated. The formation of discrete vibrational levels is associated with the presence of individual aluminum impurity atoms in the lattice. It is demonstrated that, at relatively low (approximately 5–15%) aluminum concentrations, the broadening of the main local level is accompanied by the appearance of additional resonance peaks, which contain important information on the interatomic interactions in these solid solutions.