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At least 19 records

Multi-crystal native-SAD phasing at 5 keV with a helium environment

De novo structure determination from single-wavelength anomalous diffraction using native sulfur or phospho­rus in biomolecules (native-SAD) is an appealing method to mitigate the labor-intensive production of heavy-atom derivatives and seleno­methio­nyl substitutions. The native-SAD method is particularly attractive for membrane proteins, which are difficult to produce and often recalcitrant to grow into decent-sized crystals. Native-SAD uses lower-energy X-rays to enhance anomalous signals from sulfur or phospho­rus. However, at lower energies, the scattering and absorption of air contribute to the background noise, reduce the signals and are thus adverse to native-SAD phasing. We have previously demonstrated native-SAD phasing at an energy of 5 keV in air at the NSLS-II FMX beamline. Here, the use of a helium path developed to reduce both the noise from background scattering and the air absorption of the diffracted X-ray beam are described. The helium path was used for collection of anomalous diffraction data at 5 keV for two proteins: thaumatin and the membrane protein TehA. Although anomalous signals from each individual crystal are very weak, robust anomalous signals are obtained from data assembled from micrometre-sized crystals. The thaumatin structure was determined from 15 microcrystals and the TehA structure from 18 microcrystals. These results demonstrate the usefulness of a helium environment in support of native-SAD phasing at 5 keV.

59 BASIC BIOLOGICAL SCIENCES↗

SAD phasing of XFEL data depends critically on the error model

A nonlinear least-squares method for refining a parametric expression describing the estimated errors of reflection intensities in serial crystallographic (SX) data is presented. This approach, which is similar to that used in the rotation method of crystallographic data collection at synchrotrons, propagates error estimates from photon-counting statistics to the merged data. Here, it is demonstrated that the application of this approach to SX data provides better SAD phasing ability, enabling the autobuilding of a protein structure that had previously failed to be built. Estimating the error in the merged reflection intensities requires the understanding and propagation of all of the sources of error arising from the measurements. One type of error, which is well understood, is the counting error introduced when the detector counts X-ray photons. Thus, if other types of random errors (such as readout noise) as well as uncertainties in systematic corrections (such as from X-ray attenuation) are completely understood, they can be propagated along with the counting error, as appropriate. In practice, most software packages propagate as much error as they know how to model and then include error-adjustment terms that scale the error estimates until they explain the variance among the measurements. If this is performed carefully, then during SAD phasing likelihood-based approaches can make optimal use of these error estimates, increasing the chance of a successful structure solution. In serial crystallography, SAD phasing has remained challenging, with the few examples of de novo protein structure solution each requiring many thousands of diffraction patterns. Here, the effects of different methods of treating the error estimates are estimated and it is shown that using a parametric approach that includes terms proportional to the known experimental uncertainty, the reflection intensity and the squared reflection intensity to improve the error estimates can allow SAD phasing even from weak zinc anomalous signal.

59 BASIC BIOLOGICAL SCIENCES↗

Application of sulfur SAD to small crystals with a large asymmetric unit and anomalous substructure

The application of sulfur single-wavelength anomalous dispersion (S-SAD) to determine the crystal structures of macromolecules can be challenging if the asymmetric unit is large, the crystals are small, the size of the anomalously scattering sulfur structure is large and the resolution at which the anomalous signals can be accurately measured is modest. Here, as a study of such a case, approaches to the SAD phasing of orthorhombic Ric-8A crystals are described. The structure of Ric-8A was published with only a brief description of the phasing process [Zeng et al. (2019), Structure , 27 , 1137–1141]. Here, alternative approaches to determining the 40-atom sulfur substructure of the 103 kDa Ric-8A dimer that composes the asymmetric unit are explored. At the data-collection wavelength of 1.77 Å measured at the Frontier micro-focusing Macromolecular Crystallography (FMX) beamline at National Synchrotron Light Source II, the sulfur anomalous signal strength, |Δ ano |/σΔ ano ( d ′′/sig), approaches 1.4 at 3.4 Å resolution. The highly redundant, 11 000 000-reflection data set measured from 18 crystals was segmented into isomorphous clusters using BLEND in the CCP 4 program suite. Data sets within clusters or sets of clusters were scaled and merged using AIMLESS from CCP 4 or, alternatively, the phenix.scale_and_merge tool from the Phenix suite. The latter proved to be the more effective in extracting anomalous signals. The HySS tool in Phenix , SHELXC / D and PRASA as implemented in the CRANK 2 program suite were each employed to determine the sulfur substructure. All of these approaches were effective, although HySS , as a component of the phenix.autosol tool, required data from all crystals to find the positions of the sulfur atoms. Critical contributors in this case study to successful phase determination by SAD included (i) the high-flux FMX beamline, featuring helical-mode data collection and a helium-filled beam path, (ii) as recognized by many authors, a very highly redundant, multiple-crystal data set and (iii) the inclusion within that data set of data from crystals that were scanned over large ω ranges, yielding highly isomorphous and highly redundant intensity measurements.

59 BASIC BIOLOGICAL SCIENCES↗

Extended quasilocal Thermodynamics of Schwarzchild–anti de Sitter black holes

Highlights: •A Hamiltonian approach to the quasilocal SAdS Thermodynamics is introduced. •The cosmological constant is considered a function on phase space. •The quasilocal SAdS Thermodynamics is extended. •A new equation of state for the quasilocal SAdS Thermodynamics is constructed. •The role of homogeneity and stability in the SAdS Thermodynamics is studied. -- Abstract: In this work we study a homogeneous and quasilocal Thermodynamics associated to the Schwarzschild–anti de Sitter black hole. The usual thermodynamic description is extended within a Hamiltonian approach with the introduction of the cosmological constant in the thermodynamic phase space. The macroscopic treatment presented is consistent in as much as it respects the laws of black hole Thermodynamics and accepts the introduction of any thermodynamic potential. We are able to construct new equations of state that characterize the Thermodynamics. Novel phenomena can be expected from the proposed setup.

79 ASTRONOMY AND ASTROPHYSICS↗

Structural insights into plasmalemma vesicle-associated protein (PLVAP): Implications for vascular endothelial diaphragms and fenestrae

In many organs, small openings across capillary endothelial cells (ECs) allow the diffusion of low–molecular weight compounds and small proteins between the blood and tissue spaces. These openings contain a diaphragm composed of radially arranged fibers, and current evidence suggests that a single-span type II transmembrane protein, plasmalemma vesicle-associated protein-1 (PLVAP), constitutes these fibers. Here, we present the three-dimensional crystal structure of an 89-amino acid segment of the PLVAP extracellular domain (ECD) and show that it adopts a parallel dimeric alpha-helical coiled-coil configuration with five interchain disulfide bonds. The structure was solved using single-wavelength anomalous diffraction from sulfur-containing residues (sulfur SAD) to generate phase information. Biochemical and circular dichroism (CD) experiments show that a second PLVAP ECD segment also has a parallel dimeric alpha-helical configuration—presumably a coiled coil—held together with interchain disulfide bonds. Overall, ~2/3 of the ~390 amino acids within the PLVAP ECD adopt a helical configuration, as determined by CD. We also determined the sequence and epitope of MECA-32, an anti-PLVAP antibody. Taken together, these data lend strong support to the model of capillary diaphragms formulated by Tse and Stan in which approximately ten PLVAP dimers are arranged within each 60- to 80-nm-diameter opening like the spokes of a bicycle wheel. Passage of molecules through the wedge-shaped pores is presumably determined both by the length of PLVAP—i.e., the long dimension of the pore—and by the chemical properties of amino acid side chains and N-linked glycans on the solvent-accessible faces of PLVAP.

59 BASIC BIOLOGICAL SCIENCES↗

Heating Features of Interesting Supra-Arcade Downflows

Supra-arcade downflows (SADs) have been observed above flare loops during the decay phase of flare. They appear as tadpole-like dark plasma voids traveling towards the Sun. In areas surrounding where they appear, temperatures are often high. We aim to investigate temperature and heating mechanism of SADs. We apply our analysis to the M1.7 flare that occurred on 2012 July 12 and was observed by the Atmospheric Imaging Assembly (AIA) on the Solar Dynamics Observatory. There are many obvious SADs above the arcade during this event in the AIA 131 Å channel. We calculate the differential emission measure and emission measure weighted temperature with AIA data in the region where SADs are concentrated. We find that the temperature in SADs region tends to be lower than the surrounding plasma. We also calculate velocities of SADs using the Fourier Local Correlation Tracking (FLCT, Fisher & Welsch, 2008) method to derive velocities in the supra-arcade region. Using corks to track the calculated velocities, we find our velocity results are consistent with the SAD motions in the AIA 131 Å intensity movie. We use the velocities to derive the adiabatic heating caused by the compression of plasma. Preliminary results indicate that there is adiabatic heating in front of the SADs.

Li, Zhuofei↗

Initial Steps Towards a Clinical FLASH Radiotherapy System: Pediatric Whole Brain Irradiation with 40 MeV Electrons at FLASH Dose Rates

In this work, we investigated the delivery of a clinically acceptable pediatric whole brain radiotherapy plan at FLASH dose rates using two lateral opposing 40-MeV electron beams produced by a practically realizable linear accelerator system. The EGSnrc Monte Carlo software modules, BEAMnrc and DOSXYZnrc, were used to generate whole brain radiotherapy plans for a pediatric patient using two lateral opposing 40-MeV electron beams. Electron beam phase space files were simulated using a model of a diverging beam with a diameter of 10 cm at 50 cm SAD (defined at brain midline). The electron beams were collimated using a 10-cm-thick block composed of 5 cm of aluminum oxide and 5 cm of tungsten. For comparison, a 6-MV photon plan was calculated with the Varian AAA algorithm. Electron beam parameters were based on a novel linear accelerator designed for the PHASER system and powered by a commercial 6-MW klystron. Calculations of the linear accelerator's performance indicated an average beam current of at least 6.25 µA, providing a dose rate of 115 Gy/s at isocenter, high enough for cognition-sparing FLASH effects. The electron plan was less homogenous with a homogeneity index of 0.133 compared to the photon plan's index of 0.087. Overall, the dosimetric characteristics of the 40-MeV electron plan were suitable for treatment. In conclusion, Monte Carlo simulations performed in this work indicate that two lateral opposing 40-MeV electron beams can be used for pediatric whole brain irradiation at FLASH dose rates of >115 Gy/s and serve as motivation for a practical clinical FLASH radiotherapy system, which can be implemented in the near future.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Effects of line-of-sight velocity on spaced-antenna measurements, part 3.5A

Horizontal wind velocities in the upper atmosphere, particularly the mesosphere, have been measured using a multitude of different techniques. Most techniques are based on stated or unstated assumptions about the wind field that may or may not be true. Some problems with the spaced antenna drifts (SAD) technique that usually appear to be overlooked are investigated. These problems are not unique to the SAD technique; very similar considerations apply to measurement of horizontal wind using multiple-beam Doppler radars as well. Simply stated, the SAD technique relies on scattering from multiple scatterers within an antenna beam of fairly large beam width. The combination of signals with random phase gives rise to an interference pattern on the ground. This pattern will drift across the ground with a velocity twice that of the ionospheric irregularities from which the radar signals are scattered. By using spaced receivers and measuring time delays of the signal fading in different antennas, it is possible to estimate the horizontal drift velocities.

Royrvik, O.↗

Practicality of electronic beam steering for MST/ST radars, part 6.2A

Electronic beam steering is described as complex and expensive. The Sunset implementation of electronic steering is described, and it is demonstrated that such systems are cost effective, versatile, and no more complex than fixed beam alternatives, provided three or more beams are needed. The problem of determining accurate meteorological wind components in the presence of spatial variation is considered. A cost comparison of steerable and fixed systems allowing solution of this problem is given. The concepts and relations involved in phase steering are given, followed by the description of the Sunset ST radar steering system. The implications are discussed, references to the competing SAD method are provided, and a recommendation concerning the design of the future Doppler ST/MST systems is made.

Clark, W. L.↗

The Kinematic and Microphysical Control of Storm Integrated Lightning Flash Extent

The objective of this preliminary study is to investigate the kinematic and microphysical control of lightning properties, particularly those that may govern the production of nitrogen oxides (NOx) in thunderstorms, such as flash rate, type and extent. The mixed-phase region is where the noninductive charging (NIC) process is thought to generate most storm electrification during rebounding collisions between ice particles in the presence of supercooled water. As a result, prior radar-based studies have demonstrated that lightning flash rate is well correlated to kinematic and microphysical properties in the mixed-phase region of thunderstorms such as updraft volume, graupel mass, or ice mass flux. There is also some evidence that lightning type is associated with the convective state. Intracloud (IC) lightning tends to dominate during the updraft accumulation of precipitation ice mass while cloud-to-ground (CG) lightning is more numerous during the downdraft-driven descent of radar echo associated with graupel and hail. More study is required to generalize these relationships, especially regarding lightning type, in a wide variety of storm modes and meteorological conditions. Less is known about the co-evolving relationship between storm kinematics, microphysics, morphology and three-dimensional flash extent, despite its importance for lightning NOx production. To address this conceptual gap, the NASA MSFC Lightning Nitrogen Oxides Model (LNOM) is applied to North Alabama Lightning Mapping Array (NALMA) and Vaisala National Lightning Detection NetworkTM (NLDN) observations following ordinary convective cells through their lifecycle. LNOM provides estimates of flash type, channel length distributions, lightning segment altitude distributions (SADs) and lightning NOx production profiles. For this study, LNOM is applied in a Lagrangian sense to well isolated convective cells on 3 April 2007 (single cell and multi-cell hailstorm, non-severe multicell) and 6 July 2007 (non-severe multi-cell) over Northern Alabama. The LNOM lightning characteristics are compared to the evolution of updraft and precipitation properties inferred from dual-Doppler and polarimetric radar analyses applied to observations from a nearby Doppler radar network, including the UA Huntsville Advanced Radar for Meteorological and Operational Research (ARMOR, C-band, polarimetric). The LNOM estimated SAD and lightning NOx production profiles are placed in the context of radar derived profiles of vertical motion, precipitation types and amounts. Finally, these analyses are used to determine if storm integrated flash channel extent is as well correlated to volumetric updraft and precipitation ice characteristics in the mixed phase region as flash rate for these individual convective cells.

Carey, Lawrence↗

Defect Clustering and Nano-Phase Structure Characterization of Multi-Component Rare Earth Oxide Doped Zirconia-Yttria Thermal Barrier Coatings

Advanced oxide thermal barrier coatings have been developed by incorporating multi- component rare earth oxide dopants into zirconia-yttria to effectively promote the creation of the thermodynamically stable, immobile oxide defect clusters and/or nano-scale phases within the coating systems. The presence of these nano-sized defect clusters has found to significantly reduce the coating intrinsic thermal conductivity, improve sintering resistance, and maintain long-term high temperature stability. In this paper, the defect clusters and nano-structured phases, which were created by the addition of multi-component rare earth dopants to the plasma- sprayed and electron-beam physical vapor deposited thermal barrier coatings, were characterized by high-resolution transmission electron microscopy (TEM). The defect cluster size, distribution, crystallographic and compositional information were investigated using high-resolution TEM lattice imaging, selected area diffraction (SAD), and energy dispersive spectroscopy (EDS) analysis techniques. The results showed that substantial defect clusters were formed in the advanced multi-component rare earth oxide doped zirconia-yttria systems. The size of the oxide defect clusters and the cluster dopant segregation was typically ranging fiom 5 to 50 nm. These multi-component dopant induced defect clusters are an important factor for the coating long-term high temperature stability and excellent performance.

Zhu, Dongming↗

Defect Clustering and Nano-Phase Structure Characterization of Multi-Component Rare Earth Oxide Doped Zirconia-Yttria Thermal Barrier Coatings

Advanced oxide thermal barrier coatings have been developed by incorporating multi-component rare earth oxide dopants into zirconia-yttria to effectively promote the creation of the thermodynamically stable, immobile oxide defect clusters and/or nano-scale phases within the coating systems. The presence of these nano-sized defect clusters has found to significantly reduce the coating intrinsic thermal conductivity, improve sintering resistance, and maintain long-term high temperature stability. In this paper, the defect clusters and nano-structured phases, which were created by the addition of multi-component rare earth dopants to the plasma-sprayed and electron-beam physical vapor deposited thermal barrier coatings, were characterized by high-resolution transmission electron microscopy (TEM). The defect cluster size, distribution, crystallographic and compositional information were investigated using high-resolution TEM lattice imaging, selected area diffraction (SAD), electron energy-loss spectroscopy (EELS) and energy dispersive spectroscopy (EDS) analysis techniques. The results showed that substantial defect clusters were formed in the advanced multi-component rare earth oxide doped zirconia- yttria systems. The size of the oxide defect clusters and the cluster dopant segregation was typically ranging from 5 to 50 nm. These multi-component dopant induced defect clusters are an important factor for the coating long-term high temperature stability and excellent performance.

Zhu, Dongming↗

Effect of a prior stretch on the aging response of an Al-Cu-Li-Ag-Mg-Zr alloy

The effect of a prior stretching of an aluminum alloy Al-5.3Cu-1.4Li-0.4Ag-0.4Mg-0.17Zr (in wt pct) on the microstructure that develops during aging of this alloy was investigated by comparing TEM and SAD observations and hardness curves with results for the unstretched alloy. The results suggest that stretching introduces a significant number of dislocations which may act as vacanacy sinks by sweeping vacancies away and thereby decreasing the vacancy concentration available for influencing the natural aging response. In the stretched and near-peak aged condition, a fine homogeneous distribution of T1, theta-prime, and S-prime phases were observed in an alpha solid solution matrix. Upon overaging, virtually all of the theta-prime and most of the S-prime phases were found to dissolve, leaving behind a microstructure of T1 precipitates.

Kumar, K. S.↗

Defect Clustering and Nano-phase Structure Characterization of Multicomponent Rare Earth-Oxide-Doped Zirconia-Yttria Thermal Barrier Coatings

Advanced thermal barrier coatings (TBCs) have been developed by incorporating multicomponent rare earth oxide dopants into zirconia-based thermal barrier coatings to promote the creation of the thermodynamically stable, immobile oxide defect clusters and/or nanophases within the coating systems. In this paper, the defect clusters, induced by Nd, Gd, and Yb rare earth dopants in the zirconia-yttria thermal barrier coatings, were characterized by high-resolution transmission electron microscopy (TEM). The TEM lattice imaging, selected area diffraction (SAD), and electron energy-loss spectroscopy (EELS) analyses demonstrated that the extensive nanoscale rare earth dopant segregation exists in the plasma-sprayed and electron-physical-vapor-deposited (EB PVD) thermal barrier coatings. The nanoscale concentration heterogeneity and the resulting large lattice distortion promoted the formation of parallel and rotational defective lattice clusters in the coating systems. The presence of the 5-to 100-nm-sized defect clusters and nanophases is believed to be responsible for the significant reduction of thermal conductivity, improved sintering resistance, and long-term high temperature stability of the advanced thermal barrier coating systems.

Zhu, Dongming↗

A Simple Two Aircraft Conflict Resolution Algorithm

Conflict detection and resolution methods are crucial for distributed air-ground traffic management in which the crew in, the cockpit, dispatchers in operation control centers sad and traffic controllers in the ground-based air traffic management facilities share information and participate in the traffic flow and traffic control functions. This paper describes a conflict detection, and a conflict resolution method. The conflict detection method predicts the minimum separation and the time-to-go to the closest point of approach by assuming that both the aircraft will continue to fly at their current speeds along their current headings. The conflict resolution method described here is motivated by the proportional navigation algorithm, which is often used for missile guidance during the terminal phase. It generates speed and heading commands to rotate the line-of-sight either clockwise or counter-clockwise for conflict resolution. Once the aircraft achieve a positive range-rate and no further conflict is predicted, the algorithm generates heading commands to turn back the aircraft to their nominal trajectories. The speed commands are set to the optimal pre-resolution speeds. Six numerical examples are presented to demonstrate the conflict detection, and the conflict resolution methods.

Chatterji, Gano B.↗

An Investigation of the Kinematic and Microphysical Control of Lightning Rate, Extent and NOX Production using DC3 Observations and the NASA Lightning Nitrogen Oxides Model (LNOM)

The Deep Convective Clouds and Chemistry (DC3) experiment seeks to quantify the relationship between storm physics, lightning characteristics and the production of nitrogen oxides via lightning (LNOx). The focus of this study is to investigate the kinematic and microphysical control of lightning properties, particularly those that may govern LNOx production, such as flash rate, type and extent across Alabama during DC3. Prior studies have demonstrated that lightning flash rate and type is correlated to kinematic and microphysical properties in the mixed‐phase region of thunderstorms such as updraft volume and graupel mass. More study is required to generalize these relationships in a wide variety of storm modes and meteorological conditions. Less is known about the co‐evolving relationship between storm physics, morphology and three‐dimensional flash extent, despite its importance for LNOx production. To address this conceptual gap, the NASA Lightning Nitrogen Oxides Model (LNOM) is applied to North Alabama Lightning Mapping Array (NALMA) and Vaisala National Lightning Detection NetworkTM (NLDN) observations following ordinary convective cells through their lifecycle. LNOM provides estimates of flash rate, flash type, channel length distributions, lightning segment altitude distributions (SADs) and lightning NOx production profiles. For this study, LNOM is applied in a Lagrangian sense to multicell thunderstorms over Northern Alabama on two days during DC3 (21 May and 11 June 2012) in which aircraft observations of NOx are available for comparison. The LNOM lightning characteristics and LNOX production estimates are compared to the evolution of updraft and precipitation properties inferred from dual‐Doppler and polarimetric radar analyses applied to observations from a nearby radar network, including the UAH Advanced Radar for Meteorological and Operational Research (ARMOR). Given complex multicell evolution, particular attention is paid to storm morphology, cell mergers and possible dynamical, microphysical and electrical interaction of individual cells when testing various hypotheses.

Carey, Lawrence↗