Structure of rabbit liver fructose 1,6-bisphosphatase at 2.3 Å resolution

The three-dimensional structure of the R form of rabbit liver fructose 1,6-bisphosphatase (Fru-1,6-Pase; E.C. 3.1.3.11) has been determined by a combination of heavy-atom and molecular-replacement methods. A model, which includes 2394 protein atoms and 86 water molecules, has been refined at 2.3 Å resolution to a crystallographic R factor of 0.177. The root-mean-square deviations of bond distances and angles from standard geometry are 0.012 Å and 1.7°, respectively. This structural result, in conjunction with recently redetermined amino-acid sequence data, unequivocally establishes that the rabbit liver enzyme is not an aberrant bisphosphatase as once believed, but is indeed homologous to other Fru-1,6-Pases. The root-mean-square deviation of the C atoms in the rabbit liver structure from the homologous atoms in the pig kidney structure complexed with the product, fructose 6-phosphate, is 0.7 Å. Fru-1,6-Pases are homotetramers, and the rabbit liver protein crystallizes in space group I222 with one monomer in the asymmetric unit. The structure contains a single endogenous Mg<sup>2+</sup> ion coordinated by Glu97, Asp118, Asp121 and Glu280 at the site designated metal site 1 in pig kidney Fru-1,6-Pase R-form complexes. In addition, two sulfate ions, which are found at the positions normally occupied by the 6-phosphate group of the substrate, as well as the phosphate of the allosteric inhibitor AMP appear to provide stability. Met177, which has hydrophobic contacts with the adenine moiety of AMP in pig kidney T-form complexes, is replaced by glycine. Binding of a non-hydrolyzable substrate analog,<sup> β</sup>-methyl-fructose 1,6-bisphosphate, at the catalytic site is also examined

Ab-initio study of oxygen vacancies in alpha-quartz

Extrinsic levels, formation energies, and relaxation geometries are calculated ab initio for oxygen vacancies in alpha-quartz SiO2. The vacancy is found to be thermodynamically stable in the charge states Q=+3, Q=0, Q=--2, and Q=-3. The charged states are stabilized by large and asymmetric distortions near the vacancy site. Concurrently, Franck-Condon shifts for absorption and recombination related to these states are found to be strongly asymmetric. In undoped quartz, the ground state of the vacancy is the neutral charge state, while for moderate p-type and n-type doping, the +3 and -3 states are favored, respectively, over a wide Fermi level window. Optical transitions related to the vacancy are predicted at around 3 eV and 6.5 eV (absorption) and 2.5 to 3.0 eV (emission), depending on the charge state of the ground state.Comment: 6 figures included, but only Fig.1 actually change

Unconventional MBE Strategies from Computer Simulations for Optimized Growth Conditions

We investigate the influence of step edge diffusion (SED) and desorption on Molecular Beam Epitaxy (MBE) using kinetic Monte-Carlo simulations of the solid-on-solid (SOS) model. Based on these investigations we propose two strategies to optimize MBE growth. The strategies are applicable in different growth regimes: During layer-by-layer growth one can exploit the presence of desorption in order to achieve smooth surfaces. By additional short high flux pulses of particles one can increase the growth rate and assist layer-by-layer growth. If, however, mounds are formed (non-layer-by-layer growth) the SED can be used to control size and shape of the three-dimensional structures. By controlled reduction of the flux with time we achieve a fast coarsening together with smooth step edges.Comment: 19 pages, 7 figures, submitted to Phys. Rev.

Aspects of harmonisation of individual monitoring for external radiation in Europe: Conclusions of a EURADOS action

Following the publication of the EU Council Directive 96/29, EURADOS coordinated two working groups (WGs) for promoting the process of harmonisation on individual monitoring of occupationally exposed persons in Europe. An overview of the major findings of the second WG is presented. Information on the technical and quality standards and on the accreditation and approval procedures has been compiled. The catalogue of dosimetric services has been updated and extended. An overview of national regulations and standards for protection from radon and other natural sources in workplaces has been made, attempting to combine the results from individual monitoring for external, internal and workplace monitoring. A first status description of the active personal dosemeters, including legislative and technical information, and their implementation has been made. The importance of practical factors on the uncertainty in the dose measurement has been estimated. Even if a big progress has been made towards harmonisation, there is still work to be don

An annotated list of ornamentals naturally found infected by Brevipalpus mite-transmitted viruses

The first cases of ornamental plants found infected by Brevipalpus transmitted viruses (BTV) were described in the 1990's from the region of Piracicaba, State of São Paulo, Brazil; subsequent cases were from other regions in the country and other American countries. Currently, 37 ornamental plant species (for the sake of simplicity, orchids being considered as a single species), belonging to 18 families of dicotyledons, have been reported hosting BTV. Because of the non systemic type of infection of these viruses, the localized diseases they cause are unimportant usually, but they have the potential to cause economic losses if severe outbreaks of Brevipalpus mite populations occur. Some ornamentals may serve as reservoirs to BTV known to cause serious damage to food crops as Citrus leprosis virus- cytoplasmic type (CiLV-C), passion fruit green spot virus (PFGSV) and Coffee ringspot virus (CoRSV).Os primeiros casos de plantas ornamentais encontradas naturalmente infetadas por vírus transmitidos por Brevipalpus (Acari: Tenuipalpidae) (VTB) foram registrados nos anos 1990 na região de Piracicaba, Estado de São Paulo, e ocorrências subseqüentes foram observadas em várias outras regiões do país e de outros países das Américas. Atualmente acham-se relatadas 37 espécies de ornamentais (para efeito de simplificação, orquídeas foram consideradas como única espécie) pertencentes a 18 famílias botânicas. Pelo fato de causarem apenas infecções localizadas, geralmente nas folhas, VTB em ornamentais não causam preocupações aos produtores, mas potencialmente podem causar perdas econômicas se ocorrerem explosões populacionais do ácaro vetor. Plantas ornamentais podem servir de reservatório de VTB de importância econômica como os vírus da leprose dos citros-tipo citoplasmático (CiLV-C), da mancha verde do maracujá (PFGSV) e da mancha anular do cafeeiro (CoRSV)

Risk profiles and one-year outcomes of patients with newly diagnosed atrial fibrillation in India: Insights from the GARFIELD-AF Registry.

BACKGROUND: The Global Anticoagulant Registry in the FIELD-Atrial Fibrillation (GARFIELD-AF) is an ongoing prospective noninterventional registry, which is providing important information on the baseline characteristics, treatment patterns, and 1-year outcomes in patients with newly diagnosed non-valvular atrial fibrillation (NVAF). This report describes data from Indian patients recruited in this registry. METHODS AND RESULTS: A total of 52,014 patients with newly diagnosed AF were enrolled globally; of these, 1388 patients were recruited from 26 sites within India (2012-2016). In India, the mean age was 65.8 years at diagnosis of NVAF. Hypertension was the most prevalent risk factor for AF, present in 68.5% of patients from India and in 76.3% of patients globally (P < 0.001). Diabetes and coronary artery disease (CAD) were prevalent in 36.2% and 28.1% of patients as compared with global prevalence of 22.2% and 21.6%, respectively (P < 0.001 for both). Antiplatelet therapy was the most common antithrombotic treatment in India. With increasing stroke risk, however, patients were more likely to receive oral anticoagulant therapy [mainly vitamin K antagonist (VKA)], but average international normalized ratio (INR) was lower among Indian patients [median INR value 1.6 (interquartile range {IQR}: 1.3-2.3) versus 2.3 (IQR 1.8-2.8) (P < 0.001)]. Compared with other countries, patients from India had markedly higher rates of all-cause mortality [7.68 per 100 person-years (95% confidence interval 6.32-9.35) vs 4.34 (4.16-4.53), P < 0.0001], while rates of stroke/systemic embolism and major bleeding were lower after 1 year of follow-up. CONCLUSION: Compared to previously published registries from India, the GARFIELD-AF registry describes clinical profiles and outcomes in Indian patients with AF of a different etiology. The registry data show that compared to the rest of the world, Indian AF patients are younger in age and have more diabetes and CAD. Patients with a higher stroke risk are more likely to receive anticoagulation therapy with VKA but are underdosed compared with the global average in the GARFIELD-AF. CLINICAL TRIAL REGISTRATION-URL: http://www.clinicaltrials.gov. Unique identifier: NCT01090362

Automated Structure Solution with the PHENIX Suite

Significant time and effort are often required to solve and complete a macromolecular crystal structure. The development of automated computational methods for the analysis, solution and completion of crystallographic structures has the potential to produce minimally biased models in a short time without the need for manual intervention. The PHENIX software suite is a highly automated system for macromolecular structure determination that can rapidly arrive at an initial partial model of a structure without significant human intervention, given moderate resolution and good quality data. This achievement has been made possible by the development of new algorithms for structure determination, maximum-likelihood molecular replacement (PHASER), heavy-atom search (HySS), template and pattern-based automated model-building (RESOLVE, TEXTAL), automated macromolecular refinement (phenix.refine), and iterative model-building, density modification and refinement that can operate at moderate resolution (RESOLVE, AutoBuild). These algorithms are based on a highly integrated and comprehensive set of crystallographic libraries that have been built and made available to the community. The algorithms are tightly linked and made easily accessible to users through the PHENIX Wizards and the PHENIX GUI