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X-ray crystal structure and properties of Phanta, a weakly fluorescent photochromic GFP-like protein

Phanta is a reversibly photoswitching chromoprotein (Φ F , 0.003), useful for pcFRET, that was isolated from a mutagenesis screen of the bright green fluorescent eCGP123 (Φ F , 0.8). We have investigated the contribution of substitutions at positions His193, Thr69 and Gln62, individually and in combination, to the optical properties of Phanta. Single amino acid substitutions at position 193 resulted in proteins with very low Φ F , indicating the importance of this position in controlling the fluorescence efficiency of the variant proteins. The substitution Thr69Val in Phanta was important for supressing the formation of a protonated chromophore species observed in some His193 substituted variants, whereas the substitution Gln62Met did not significantly contribute to the useful optical properties of Phanta. X-ray crystal structures for Phanta (2.3 Å), eCGP123 T69V (2.0 Å) and eCGP123 H193Q (2.2 Å) in their non-photoswitched state were determined, revealing the presence of a cis-coplanar chromophore. We conclude that changes in the hydrogen-bonding network supporting the cis-chromophore, and its contacts with the surrounding protein matrix, are responsible for the low fluorescence emission of eCGP123 variants containing a His193 substitution.

59 BASIC BIOLOGICAL SCIENCES↗

Membrane-Organized Chemical Photoredox Systems

This project has three interrelated goals relevant to solar water photolysis, which are to develop: (1) vesicle-organized assemblies for H 2 photoproduction that utilize pyrylium and structurally related compounds as combined photosensitizers and cyclic electroneutral transmembrane electron carriers; (2) transmembrane redox systems whose reaction rates can be modulated by light; and (3) homogeneous catalysts for water oxidation. In area (1), initial efforts to photogenerate H 2 from vectorially-organized vesicles containing occluded colloidal Pt and commonly available pyrylium ions as transmembrane redox mediators were unsuccessful. New pyrylium compounds with significantly lower reduction potentials have been synthesized to address this problem, their apparent redox potentials in functioning systems have been now evaluated by using a series of occluded viologens, and H 2 photoproduction has been demonstrated in continuous illumination experiments. In area (2), spirooxazine-quinone dyads have been synthesized and their capacity to function as redox mediators across bilayer membranes has been evaluated through continuous photolysis and transient spectrophotometric measurements. Photoisomerization of the spiro moiety to the ring-open mero form caused net quantum yields to decrease significantly, providing a basis for photoregulation of transmembrane redox. Research on water oxidation (area 3) has been directed at understanding mechanisms of catalysis by cis,cis-[(bpy) 2 Ru(OH 2 )] 2 O 4+ and related polyimine complexes. Using a variety of physical techniques, we have: (i) identified the redox state of the complex ion that is catalytically active; (ii) shown using 18 O isotopic labeling that there are two reaction pathways, both of which involve participation of solvent H 2 O; and (iii) detected and characterized by EPR and resonance Raman spectroscopies new species which may be key intermediates in the catalytic cycle.

14 SOLAR ENERGY↗

MAQ Analysis_Template

This evaluation is based on the latest information available in the Chemical Information System (CIS). Some of the information contained in CIS may not be accurate, but this evaluation will indicate the overall hazardous material Maximum Allowable Quantity (MAQ) situation in the building. Use this information to author findings in the Building’s Fire Protection Assessment.

99 GENERAL AND MISCELLANEOUS↗

Molecular Dissection of the Arabidopsis 26S Proteasome

The 26S proteasome is a 2.5-MDa, ATP-dependent protease complex responsible for degrading many important cell regulators in plants and animals, especially those targeted by ubiquitylation. Its 64 or more subunits generate two subparticles: a 20S core protease (CP) that houses the proteolytic active sites and a 19S regulatory particle (RP) that binds to both ends of the CP and recruits appropriate substrates for breakdown. Despite its importance, we had only a rudimentary appreciation of the structure and functions of the core 26S proteasome from plants, and hints that the previously defined complex actually represents the nucleus of an even more elaborate and dynamic particle harboring multiple routes for substrate recognition and sophisticated mechanisms to control its assembly/location. Genomic analyses also suggested that plants in particular exploit this heterogeneity to generate a wide array of proteasome types, each with distinct compositions, locations, and/or functions/specificities. The goal of this DOE BES-funded research was to better define the 26S proteasome and its diversity in plants by a thorough analysis of the particle from Arabidopsis thaliana. During this completed work, we developed stringent affinity methods to rapidly isolate 26S proteasomes intact from Arabidopsis seedlings, and identified by mass spectrometry all the main CP and RP subunits along with a suite of interacting proteins. We also identified a number of post-translational modifications, and detected an alternative proteasome containing the CP capped by the PA200 protein. We then amassed a large collection of mutants eliminating most CP and RP subunits, and notable accessory proteins such as PA200. Phenotypic analyses of a few RP mutants support the notion that the Arabidopsis 26S proteasome is functionally heterogeneous. Through both genetic and biochemical analyses, we characterized a collection of shuttle proteins that help deliver ubiquitylated substrates, and discovered a subset of accessory proteins that likely act as chaperones that facilitate CP and RP assembly. These chaperone activities were supported by examining 26S proteasome assembly in plants missing these factors, which showed that the mutants accumulated high levels of partially assembled subparticles. In an effort to understand how the numerous genes encoding the various proteasome subunits are coordinately regulated to assemble the 64-subunit core complex and ultimately maintain adequate proteolytic capacity, we discovered by RNA-seq that most Arabidopsis genes required to synthesize the 26S proteasome are coordinately regulated transcriptionally. Through analysis of this ‘proteasome-stress’ regulon by protein-DNA binding, and reverse genetic methods, we identified the cis and trans-acting elements involved, that center around a pair of NAC transcription factors (NAC53 and NAC78) binding to a consensus proteasome-related cis element (PRCE) upstream of most proteasome-associated genes. And finally, we discovered that proteasomes are rapidly degraded by autophagy in response to nutrient stress or inactivation via a process we called proteaphagy. Whereas the former turnover is triggered by the ATG1-kinase complex working downstream of stress sensors such as the TOR kinase, the latter turnover is induced by substantial ubiquitylation of the complex followed by recognition of the appended ubiquitin moieties by the ubiquitin-binding autophagy receptor RPN10. Surprisingly, studies with RPN10 revealed that it represents the founding member of a new class of autophagy receptors that exploit a novel way to tether cargo to autophagic membranes. Instead of using the canonical AIM motif to bind ATG8 lining the autophagic membranes, it and relatives exploit a UIM motif to bind ATG8 at an alternative site. Studying the same inhibitor-induced proteaphagy in yeast revealed that an unrelated autophagy receptor Cue5 is required to recognize the bound ubiquitins. Strikingly, we found that carbon starvation also induces the accumulation novel cytoplasmic particles called proteasome storage granules that appear to protect proteasomes from autophagy. Their accumulation in yeast requires the CP-binding protein PA200 along with the RP-binding proteins Spg5. Taken together, this research revealed the composition of plant 26S proteasome, how it is assembled, and how is abundance is regulated both transcriptionally and by autophagy. Collectively, this research enhanced our appreciation of the plant 26S proteasome and its roles in ubiquitin-mediated protein turnover, and identified points of opportunity where its abundance or activity can be manipulated to improve food and biofuel crops.

59 BASIC BIOLOGICAL SCIENCES↗

Sandia's Research in Support of COVID-19 Pandemic Response: Computing and Information Sciences

This report summarizes the goals and findings of eight research projects conducted under the Computing and Information Sciences (CIS) Research Foundation and related to the COVID- 19 pandemic. The projects were all formulated in response to Sandia's call for proposals for rapid-response research with the potential to have a positive impact on the global health emergency. Six of the projects in the CIS portfolio focused on modeling various facets of disease spread, resource requirements, testing programs, and economic impact. The two remaining projects examined the use of web-crawlers and text analytics to allow rapid identification of articles relevant to specific technical questions, and categorization of the reliability of content. The portfolio has collectively produced methods and findings that are being applied by a range of state, regional, and national entities to support enhanced understanding and prediction of the pandemic's spread and its impacts.

59 BASIC BIOLOGICAL SCIENCES↗

IDC Re-Engineering Phase 2 Iteration E2. Draft Component Interface Specification

This report contains a draft Component Interface Specification (CIS) for a signal detector. It is an example of the contents and level of detail of information in a CIS. The classes, interfaces, and data types in this report reflect current understanding of system concepts and potential implementation patterns but should not be interpreted as containing the finalized interface specifications, etc.

42 ENGINEERING↗

IDC Re-Engineering Phase 2 Iteration E2. Draft Component Interface Specification: Signal Detection Control

This report contains a draft Component Interface Specification (CIS) for an application controlling signal detection calculations. It is an example of the contents and level of detail of information in a CIS. The classes, interfaces, and data types in this report reflect current understanding of system concepts and potential implementation patterns but should not be interpreted as containing the finalized interface specifications, classes, etc. The primary purpose of this report is to discuss the potential OSD APIs represented in class diagrams for the Waveform, QC Mask, and Signal Detection Repository interfaces.

42 ENGINEERING↗

Asymptotic preserving methods for fluid electron-fluid models in the large magnetic field limit with mathematically guaranteed properties (Final Report)

The current manuscript is a final report on the activities carried out under the Project LDRD-CIS #226834. In scientific terms, the work reported in this manuscript is a continuation of the efforts started with Project LDRD-express #223796 with final report of activities SAND2021-11481, see [83]. In this section we briefly explain what pre-existing developments motivated the current body of work and provide an overview of the activities developed with the funds provided. The overarching goal of the current project LDRD-CIS #226834 and the previous project LDRD-express #223796 is the development of numerical methods with mathematically guaranteed properties in order to solve the Euler-Maxwell system of plasma physics and generalizations thereof. Even though Project #223796 laid out general foundations of space and time discretization of Euler-Maxwell system, overall, it was focused on the development of numerical schemes for purely electrostatic fluid-plasma models. In particular, the project developed a family of schemes with mathematically guaranteed robustness in order to solve the Euler-Poisson model. This model is an asymptotic limit where only electrostatic response of the plasma is considered. Its primary feature is the presence of a non-local force, the electrostatic force, which introduces effects with infinite speed propagation into the problem. Even though instantaneous propagation of perturbations may be considered nonphysical, there are plenty of physical regimes of technical interest where such an approximation is perfectly valid.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Differential geometric approaches to momentum-based formulations for fluids [Slides]

This SAND report documents CIS Late Start LDRD Project 22-0311, "Differential geometric approaches to momentum-based formulations for fluids". The project primarily developed geometric mechanics formulations for momentum-based descriptions of nonrelativistic fluids, utilizing a differential geometry/exterior calculus treatment of momentum and a space+time splitting. Specifically, the full suite of geometric mechanics formulations (variational/Lagrangian, Lie-Poisson Hamiltonian and Curl-Form Hamiltonian) were developed in terms of exterior calculus using vector-bundle valued differential forms. This was done for a fairly general version of semi-direct product theory sufficient to cover a wide range of both neutral and charged fluid models, including compressible Euler, magnetohydrodynamics and Euler-Maxwell. As a secondary goal, this project also explored the connection between geometric mechanics formulations and the more traditional Godunov form (a hyperbolic system of conservation laws). Unfortunately, this stage did not produce anything particularly interesting, due to unforeseen technical difficulties. There are two publications related to this work currently in preparation, and this work will be presented at SIAM CSE 23, at which the PI is organizing a mini-symposium on geometric mechanics formulations and structure-preserving discretizations for fluids. The logical next step is to utilize the exterior calculus based understanding of momentum coupled with geometric mechanics formulations to develop (novel) structure-preserving discretizations of momentum. This is the main subject of a successful FY23 CIS LDRD "Structure-preserving discretizations for momentum-based formulations of fluids".

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Examination of the Radiolytic Stability of the GENIORS Solvent

The INL radiolysis test loop system has been employed to evaluate the effects of gamma radiolysis the stability and performance of the GENIORS solvent extraction process. This report describes details and results of the experiments performed and documents completion of milestone M3FT-21IN030101024 “Testing of Radiolytic Stability of m-TDDGA Based Solvent at INL”. The purpose of the proposed dynamic irradiation tests to be performed is to evaluate the radiolytic stability of the GENIORS process solvent for An/Ln recovery under process-like conditions. Recent research efforts within the European Union GENIORS project have focused upon demonstrating additional process improvements. These improvements include simplification of the solvent composition, use of reagents composed of only C, H, O, and N atoms (the CHON principle), identification of a diglycolamide derivative with more favorable Pu loading behavior, and use of an aqueous soluble stripping reagent that is not sulfonated. As a result, a new solvent utilizing dimethyl-N,N,N’,N’-tetradecyl-diglycolamide (cis-mTDDGA) as the An/Ln extractant and the aqueous soluble 2,6-bis[1-(propan-1-ol)-1,2,3-triazol-4yl]-pyridine (PTD) as the An/Ln stripping reagent was proposed. The impact of gamma radiolysis upon the efficacy of the GENIORS process solvent was evaluated by determining the americium, europium, and cerium distribution ratios as a function of absorbed dose. The measured distribution ratios demonstrated that the GENIORS solvent did undergo radiolytic degradation. However, at absorbed doses corresponding to realistic process conditions, the extraction and stripping performance of the solvent remains acceptable. Compositional analysis of the irradiated solvent revealed a decrease in the concentration of cis-mTDDGA, which is consistent with the observed changes in metal distribution ratios as a function of absorbed dose.

38 - RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCL↗

Connecting Lignin-Degradation Pathway with Pre-Treatment Inhibitor Sensitivity of Cupriavidus necator

In order to produce lignocellulosic biofuels economically, the complete release of monomers from the plant cell wall components, cellulose, hemicellulose, and lignin, through pre-treatment and hydrolysis (both enzymatic and chemical), and the efficient utilization of these monomers as carbon sources, is crucial. In addition, the identification and development of robust microbial biofuel production strains that can tolerate the toxic compounds generated during pre-treatment and hydrolysis is also essential. In this work, Cupriavidus necator was selected due to its capabilities for utilizing lignin monomers and producing polyhydroxylbutyrate (PHB), a bioplastic as well as an advanced biofuel intermediate. We characterized the growth kinetics of C. necator in pre-treated corn stover slurry as well as individually in the pre-sence of 11 potentially toxic compounds in the saccharified slurry. We found that C. necator was sensitive to the saccharified slurry produced from dilute acid pre-treated corn stover. Five out of 11 compounds within the slurry were characterized as toxic to C. necator, namely ammonium acetate, furfural, hydroxymethylfurfural (HMF), benzoic acid, and p-coumaric acid. Aldehydes (e.g., furfural and HMF) were more toxic than the acetate and the lignin degradation products benzoic acid and p-coumaric acid; furfural was identified as the most toxic compound. Although toxic to C. necator at high concentration, ammonium acetate, benzoic acid, and p-coumaric acid could be utilized by C. necator with a stimulating effect on C. necator growth. Consequently, the lignin degradation pathway of C. necator was reconstructed based on genomic information and literature. The efficient conversion of intermediate catechol to downstream products of cis,cis-muconate or 2-hydroxymuconate-6-semialdehyde may help improve the robustness of C. necator to benzoic acid and p-coumaric acid as well as improve PHB productivity.

09 BIOMASS FUELS↗

X-ray Free Electron Laser Determination of Crystal Structures of Dark and Light States of a Reversibly Photoswitching Fluorescent Protein at Room Temperature

The photochromic fluorescent protein Skylan-NS (Nonlinear Structured illumination variant mEos3.1H62L) is a reversibly photoswitchable fluorescent protein which has an unilluminated/ground state with an anionic and cis chromophore conformation and high fluorescence quantum yield. Photo-conversion with illumination at 515 nm generates a meta-stable intermediate with neutral trans-chromophore structure that has a 4 h lifetime. We present X-ray crystal structures of the cis (on) state at 1.9 Angstrom resolution and the trans (off) state at a limiting resolution of 1.55 Angstrom from serial femtosecond crystallography experiments conducted at SPring-8 Angstrom Compact Free Electron Laser (SACLA) at 7.0 keV and 10.5 keV, and at Linac Coherent Light Source (LCLS) at 9.5 keV. We present a comparison of the data reduction and structure determination statistics for the two facilities which differ in flux, beam characteristics and detector technologies. Furthermore, a comparison of droplet on demand, grease injection and Gas Dynamic Virtual Nozzle (GDVN) injection shows no significant differences in limiting resolution. The photoconversion of the on- to the off-state includes both internal and surface exposed protein structural changes, occurring in regions that lack crystal contacts in the orthorhombic crystal form.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Genome-Wide Identification, Classification, and Expression Analysis of the Hsf Gene Family in Carnation ( Dianthus caryophyllus )

Heat shock transcription factors (Hsfs) are a class of important transcription factors (TFs) which play crucial roles in the protection of plants from damages caused by various abiotic stresses. The present study aimed to characterize the Hsf genes in carnation (Dianthus caryophyllus), which is one of the four largest cut flowers worldwide. In this study, a total of 17 non-redundant Hsf genes were identified from the D. caryophyllus genome. Specifically, the gene structure and motifs of each DcaHsf were comprehensively analyzed. Phylogenetic analysis of the DcaHsf family distinctly separated nine class A, seven class B, and one class C Hsf genes. Additionally, promoter analysis indicated that the DcaHsf promoters included various cis-acting elements that were related to stress, hormones, as well as development processes. In addition, cis-elements, such as STRE, MYB, and ABRE binding sites, were identified in the promoters of most DcaHsf genes. According to qRT-PCR data, the expression of DcaHsfs varied in eight tissues and six flowering stages and among different DcaHsfs, even in the same class. Moreover, DcaHsf-A1, A2a, A9a, B2a, B3a revealed their putative involvement in the early flowering stages. The time-course expression profile of DcaHsf during stress responses illustrated that all the DcaHsfs were heat- and drought-responsive, and almost all DcaHsfs were down-regulated by cold, salt, and abscisic acid (ABA) stress. Meanwhile, DcaHsf-A3, A7, A9a, A9b, B3a were primarily up-regulated at an early stage in response to salicylic acid (SA). This study provides an overview of the Hsf gene family in D. caryophyllus and a basis for the breeding of stress-resistant carnation.

59 BASIC BIOLOGICAL SCIENCES↗

Design of Monolithic Bi-Layer High-Z PAL-Si Hard X-ray CMOS Image Sensors for Quantum Efficiency Enhancement

This article experimentally investigates the inception of an innovative hard X-ray photon energy attenuation layer (PAL) to advance high-energy X-ray detection (20–50 keV). A bi-layer design with a thin film high-Z PAL on the top and Si image sensor on the bottom has previously demon-strated quantum yield enhancement via computational methods by the principle of photon energy down conversion (PEDC), where high-energy X-ray photon energies are attenuated via inelastic scattering down to ≤10 keV, which is suitable for efficient photoelectric absorption by Si. Quantum yield enhancement has been experimentally confirmed via a preliminary demonstration using PAL-integrated Si-based CMOS image sensors (Si CIS). Furthermore, substituting the high-Z PAL with a lower-Z material—Sn—and alternatively coupling it with a conventional scintillator ma-terial—Lutetium-yttrium oxyorthosilicate (LYSO)—have been compared to demonstrate the most prominent efficacy of monolithic integration of high-Z PAL on Si CIS to detect hard X-rays, paving the way for next-generation high-energy X-ray detection methods.

47 OTHER INSTRUMENTATION↗

Earth Abundant Oxidation Catalysts for Removal of Contaminants of Emerging Concern from Wastewater: Homogeneous Catalytic Screening of Monomeric Complexes

Twenty novel Mn, Fe, and Cu complexes of ethylene cross-bridged tetraazamacrocycles with potentially copolymerizable allyl and benzyl pendant arms were synthesized and characterized. Multiple X-ray crystal structures demonstrate the cis-folded pseudo-octahedral geometry forced by the rigidifying ethylene cross-bridge and show that two cis coordination cites are available for interaction with substrate and oxidant. The Cu complexes were used to determine kinetic stability under harsh acidic and high-temperature conditions, which revealed that the cyclam-based ligands provide superior stabilization with half-lives of many minutes or even hours in 5 M HCl at 50–90 °C. Cyclic voltammetry studies of the Fe and Mn complexes reveal reversible redox processes indicating stabilization of Fe 2+ /Fe 3+ and Mn 2+ /Mn 3+ /Mn 4+ oxidation states, indicating the likelihood of catalytic oxidation for these complexes. Finally, dye-bleaching experiments with methylene blue, methyl orange, and rhodamine B demonstrate efficient catalytic decolorization and allow selection of the most successful monomeric catalysts for copolymerization to produce future heterogeneous water purification materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Design and Characterization of a Burst Mode 20 Mfps Low Noise CMOS Image Sensor

This paper presents a novel ultra-high speed, high conversion-gain, low noise CMOS image sensor (CIS) based on charge-sweep transfer gates implemented in a standard 180 nm CIS process. Through the optimization of the photodiode geometry and the utilization of charge-sweep transfer gates, the proposed pixels achieve a charge transfer time of less than 10 ns without requiring any process modifications. Moreover, the gate structure significantly reduces the floating diffusion capacitance, resulting in an increased conversion gain of 183 µV/e−. This advancement enables the image sensor to achieve the lowest reported noise of 5.1 e− rms. To demonstrate the effectiveness of both optimizations, a proof-of-concept CMOS image sensor is designed, taped-out and characterized.

47 OTHER INSTRUMENTATION↗

The Solar System calcium isotopic composition inferred from Ryugu samples

The Hayabusa2 spacecraft has returned samples from the Cb-type asteroid (162173) Ryugu to Earth. Previous petrological and chemical analyses support a close link between Ryugu and CI chondrites that are presumed to be chemically the most primitive meteorites with a solar-like composition. However, Ryugu samples are highly enriched in Ca compared to typical CI chondrites. To identify the cause of this discrepancy, here we report stable Ca isotopic data (expressed as δ 44/40 Ca SRM915a ) for returned Ryugu samples collected from two sites. We found that samples from both sites have similar δ 44/40 Ca SRM915a (0.58 ± 0.03 ‰ and 0.55 ± 0.08 ‰, 2 s.d.) that fall within the range defined by CIs. This isotopic similarity suggests that the Ca budget of CIs and Ryugu samples is dominated by carbonates, and the variably higher Ca contents in Ryugu samples are due to the abundant carbonates. Precipitation of carbonates on Ryugu likely coincided with a major episode of aqueous activity dated to have occurred ~5 Myr after Solar System formation. Based on the pristine Ryugu samples, the average δ 44/40 Ca SRM915a of the Solar System is defined to be 0.57 ± 0.04 ‰ (2 s.d.).

79 ASTRONOMY AND ASTROPHYSICS↗