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NASA NTRS1999

Fluorescence Studies of Protein Crystal Nucleation

Fluorescence can be used to study protein crystal nucleation through methods such as anisotropy, quenching, and resonance energy transfer (FRET), to follow pH and ionic strength changes, and follow events occurring at the growth interface. We have postulated, based upon a range of experimental evidence that the growth unit of tetragonal hen egg white lysozyme is an octamer. Several fluorescent derivatives of chicken egg white lysozyme have been prepared. The fluorescent probes lucifer yellow (LY), cascade blue, and 5-((2-aminoethyl)aminonapthalene-1-sulfonic acid (EDANS), have been covalently attached to ASP 101. All crystallize in the characteristic tetragonal form, indicating that the bound probes are likely laying within the active site cleft. Crystals of the LY and EDANS derivatives have been found to diffract to at least 1.7 A. A second group of derivatives is to the N-terminal amine group, and these do not crystallize as this site is part of the contact region between the adjacent 43 helix chains. However derivatives at these sites would not interfere with formation of the 43 helices in solution. Preliminary FRET studies have been carried out using N-terminal bound pyrene acetic acid (Ex 340 nm, Em 376 nm) lysozyme as a donor and LY (Ex -425 nm, Em 525 nm) labeled lysozyme as an acceptor. FRET data have been obtained at pH 4.6, 0.1 M NaAc buffer, at 5 and 7% NaCl, 4 C. The corresponding Csat values are 0.471 and 0.362 mg/ml (approximately 3.3 and approximately 2.5 x 10(exp -5) M respectively). The data at both salt concentrations show a consistent trend of decreasing fluorescence intensity of the donor species (PAA) with increasing total protein concentration. This decrease is more pronounced at 7% NaCl, consistent with the expected increased intermolecular interactions at higher salt concentrations reflected in the lower solubility. The calculated average distance between any two protein molecules at 5 x 10(exp -6) M is approximately 70nm, well beyond the range where any FRET can be expected. Results from these and ongoing studies will be presented.

Pusey, Marc L.↗

NASA NTRS1993

Mineral and organic matrix interaction in normally calcifying tendon visualized in three dimensions by high-voltage electron microscopic tomography and graphic image reconstruction

To define the ultrastructural accommodation of mineral crystals by collagen fibrils and other organic matrix components during vertebrate calcification, electron microscopic 3-D reconstructions were generated from the normally mineralizing leg tendons from the domestic turkey, Meleagris gallopavo. Embedded specimens containing initial collagen mineralizing sites were cut into 0.5-micron-thick sections and viewed and photographed at 1.0 MV in the Albany AEI-EM7 high-voltage electron microscope. Tomographic 3-D reconstructions were computed from a 2 degree tilt series of micrographs taken over a minimum angular range of +/- 60 degrees. Reconstructions of longitudinal tendon profiles confirm the presence of irregularly shaped mineral platelets, whose crystallographic c-axes are oriented generally parallel to one another and directed along the collagen long axes. The reconstructions also corroborate observations of a variable crystal length (up to 170 nm measured along crystallographic c-axes), the presence of crystals initially in either the hole or overlap zones of collagen, and crystal growth in the c-axis direction beyond these zones into adjacent overlap and other hole regions. Tomography shows for the first time that crystal width varies (30-45 nm) but crystal thickness is uniform (approximately 4-6 nm at the resolution limit of tomography); more crystals are located in the collagen hole zones than in the overlap regions at the earliest stages of tendon mineralization; the crystallographic c-axes of the platelets lie within +/- 15-20 degrees of one another rather than being perfectly parallel; adjacent platelets are spatially separated by a minimum of 4.2 +/- 1.0 nm; crystals apparently fuse in coplanar alignment to form larger platelets; development of crystals in width occurs to dimensions beyond single collagen hole zones; and a thin envelope of organic origin may be present along or just beneath the surfaces of individual mineral platelets. Implicit in the results is that the formation of crystals occurs at different sites and times by independent nucleation events in local regions of collagen. These data provide the first direct visual evidence from 3-D imaging describing the size, shape, orientation, and growth of mineral crystals in association with collagen of a normally mineralizing vertebrate tissue. They support concepts that c-axial crystal growth is unhindered by collage hole zone dimensions, that crystals are organized in the tendon in a series of generally parallel platelets, and that crystal growth in width across collagen fibrils may follow channels or grooves formed by adjacent hole zones in register.

Non-NASA Center↗

DOE OSTI2022

Do Arctic mixed-phase clouds sometimes dissipate due to insufficient aerosol? Evidence from comparisons between observations and idealized simulations

Abstract. Mixed-phase clouds are ubiquitous in the Arctic. These clouds can persist for days and dissipate in a matter of hours. It is sometimes unknown what causes this sudden dissipation, but aerosol–cloud interactions may be involved. Arctic aerosol concentrations can be low enough to affect cloud formation and structure, and it has been hypothesized that, in some instances, concentrations can drop below some critical value needed to maintain a cloud. We use observations from a Department of Energy ARM site on the northern slope of Alaska at Oliktok Point (OLI), the Arctic Summer Cloud Ocean Study (ASCOS) field campaign in the high Arctic Ocean, and the Integrated Characterisation of Energy, Clouds, Atmospheric state, and Precipitation at Summit – Aerosol Cloud Experiment (ICECAPS-ACE) project at the NSF (National Science Foundation) Summit Station in Greenland (SMT) to identify one case per site where Arctic boundary layer clouds dissipated coincidentally with a decrease in surface aerosol concentrations. These cases are used to initialize idealized large eddy simulations (LESs) in which aerosol concentrations are held constant until, at a specified time, all aerosols are removed instantaneously – effectively creating an extreme case of aerosol-limited dissipation which represents the fastest a cloud could possibly dissipate via this process. These LESs are compared against the observed data to determine whether cases could, potentially, be dissipating due to insufficient aerosol. The OLI case's observed liquid water path (LWP) dissipated faster than its simulation, indicating that other processes are likely the primary drivers of the dissipation. The ASCOS and SMT observed LWP dissipated at similar rates to their respective simulations, suggesting that aerosol-limited dissipation may be occurring in these instances. We also find that the microphysical response to this extreme aerosol forcing depends greatly on the specific case being simulated. Cases with drizzling liquid layers are simulated to dissipate by accelerating precipitation when aerosol is removed while the case with a non-drizzling liquid layer dissipates quickly, possibly glaciating via the Wegener–Bergeron–Findeisen (WBF) process. The non-drizzling case is also more sensitive to ice-nucleating particle (INP) concentrations than the drizzling cases. Overall, the simulations suggest that aerosol-limited cloud dissipation in the Arctic is plausible and that there are at least two microphysical pathways by which aerosol-limited dissipation can occur.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Texas A&M University Mobile Facility Measurements during TRACER (Field Campaign Report)

One of the main goals of the U.S Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Tracking Aerosol Convection Interactions Experiment (TRACER) near Houston, Texas is to improve understanding of how meteorology and aerosols impact storm dynamical and microphysical processes in deep convection to better constrain and improve their model representation. The Houston area is strongly influenced by sea- and bay-breeze circulations that generate convergence and help to initiate and organize deep convection. To properly isolate and understand the roles of varied meteorological conditions and cloud condensation nuclei (CCN) and ice nucleation particles (INP) distributions in different air masses, co-located thermodynamic, kinematic, and aerosol vertical profile observations are needed. The focus of this campaign was to provide key measurements in air masses both in front of and behind sea/bay breeze fronts moving through the greater Houston area to sample the airmass heterogeneity. The overarching scientific goal of this campaign is to understand how the vertical distributions of both CCN and INP correspond to the inflow layer of deep convection in maritime, background continental, and polluted continental air masses, and how these variations influence deep convection. To fully sample the heterogeneity in both meteorological conditions and aerosols across the sea-breeze front (SBF), Texas A&M University (TAMU) deployed a InterMet 3050A 403 MHz mobile unit launching iMet-4 radiosondes and the new Rapid Onsite Atmospheric Measurement Van (ROAM-V) for aerosol sampling during the TRACER intensive operational period (IOP) from June to September 2022. The suite of instruments deployed on ROAM-V included a condensation particle counter (CPC; GRIMM Model 5.403 CPC), scanning mobility particle sizer (SMPS; TSI 3750 detector, TSI 3082 classifier, TSI 3088 neutralizer, TSI 3081A differential mobility analyzer), cloud condensation nuclei counter (Droplet Measurement Technologies CCN counter), micropulse lidar (Droplet Measurement Technologies micropulse lidar [miniMPL]), and a Davis Rotating Uniform size-cut Monitor (DRUM; DRUMAir 4-DRUM). Before sampling at each location, the latitude and longitude were recorded using the Global Positioning System (GPS) on the phone application “My Altitude”. The DRUM data were collected as part of a closely related ARM field campaign and also supported by DOE Atmospheric System Research grant DE-SC0021047. The TAMU team sampled these airmass heterogeneities by strategically choosing deployment sites in a different airmass than the ARM fixed sites in La Porte and Guy, Texas. On days when the sea/bay breeze boundary was pushing inland, the TAMU team would usually sample the airmass on the maritime side of the SBF at a coastal site in Galveston, Texas in the early afternoon (1730-1900 UTC) and then move inland ahead of the SBF to sample the airmass on the continental side during late afternoon (2030-2230). Figure 1 shows the Galveston maritime site and the array of sites for the late afternoon continental measurements.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1995

Cloud Ozone Dust Imager (CODI): Investigation and Technical Plan - Volume 1

The Cloud Ozone Dust Imager (CODI) is proposed to investigate the current climatic balance of the Mars atmosphere, with particular emphasis on the important but poorly understood roles which dust and water ice aerosols play in this balance. The large atmospheric heating (20-50 K) resulting from global dust storms around Mars perihelion is well recognized. However, groundbased observations of Mars atmospheric temperatures, water vapor, and clouds since the Viking missions have identified a much colder, cloudier atmosphere around Mars aphelion that may prove as important as global dust storms in determining the interannual and long-term behavior of the Mars climate. The key climate issues CODI is designed to investigate are: 1) the degree to which non-linear interactions between atmospheric dust heating, water vapor saturation, and cloud nucleation influence the seasonal and interannual variability of the Mars atmosphere, and 2) whether the strong orbital forcing of atmospheric dust loading, temperatures and water vapor saturation determines the long-term balance of Mars water, as reflected in the north-south hemispheric asymmetries of atmospheric water vapor and polar water ice abundances. The CODI experiment will measure the daily, seasonal and (potentially) interannual variability of atmospheric dust and cloud opacities, and the key physical properties of these aerosols which determine their role in the climate cycles of Mars. CODI is a small (1.2 kg), fixed pointing camera, in which four wide-angle (+/- 70 deg) lenses illuminate fixed filters and CCD arrays. Simultaneous sky/surface imaging of Mars is obtained at an angular resolution of 0.28 deg/pixel for wavelengths of 255, 336, 502, and 673 nm (similar to Hubble Space Telescope filters). These wavelengths serve to measure atmospheric ozone (255 and 336 nm), discriminate ice and dust aerosols (336 and 673 nm), and construct color images (336, 502, and 673 nm). The CODI images are detected on four 512 x 512 pixel arrays, as partitioned on two 1024 x 1024 CCD's operated in frame transfer mode. The center of the CODI field-of-view is canted 40 deg from the zenith direction to obtain sky brightness measurements and a 20 deg surface field-of-view. Daily image observations will be conducted when the Sun is greater than or equal to 5 deg outside the edge of the CODI field-of-view, and twilight and nighttime imaging will obtained on a weekly basis. The 673 nm channel includes a polarizer wheel to obtain sky/surface polarimetry. A dust cover protects the entire lens assemblies of all four CODI channels. This opaque dust cover, which is normally opened for CODI imaging, includes a small fixed mirror and transparent window positioned above the 673 nm lens, to redirect the 673 nm field-of-view to the surface for descent imaging. Fixed pointing, internal data buffering, low operating power (2-4 W for less than or equal to 30 seconds), selective data transmission, and simple operational characteristics of the CODI experiment place minimum resource and operational demands on the Mars Surveyor 1998 lander. The CODI science goals are optimized for, but not restricted to, a low-latitude landing site (20 deg S-30 deg N). The primary CODI measurement objectives are the opacities, wave forms, particle properties (size, shape, and alignment), and heights of clouds; the opacities, particle properties, and vertical distribution of dust; and the opacity and vertical distribution of ozone. The variability of cloud, ozone, and dust opacities will be determined on diurnal, daily, and seasonal timescales. Wind velocities will be determined from cloud motions and wave characteristics; and the temporal variability of atmospheric water vapor, with limited altitude information, will be inferred from the CODI ozone observations. Secondary measurement objectives include limited descent imaging capability, surface uv-visible photometry and polarimetry, photochemistry, and meteorite infall rates.

Clancy, R. Todd↗

DOE OSTI2025

A Novel Solid Form of Erlotinib: Synthesis by Heterogeneous Complexation and Characterization by NMR Crystallography

We describe the synthesis of a novel complex of the anticancer "active pharmaceutical ingredient erlotinib (ERL) via heterogeneous nucleation on polished zinc tiles. The resulting product, ERL 2 ·ZnCl 2 , is characterized by single-crystal X-ray diffraction, multinuclear solid-state NMR (ssNMR) spectroscopy, and density functional theory (DFT) calculations. Also characterized are the hydrochloride salt (ERL·HCl) and monohydrate free base (ERL·H 2 O) forms of erlotinib. 13 C ssNMR spectroscopy is useful for site-by-site assignment and rapid fingerprinting, while also providing preliminary structural interpretations, such as the number of molecules in the asymmetric unit. 35 Cl ssNMR can readily differentiate between the chloride ions in ERL·HCl and the covalently bonded chlorine in ERL 2 ·ZnCl 2 . 15 N ssNMR proves to be critical here because of the large isotropic chemical shift differences between ERL·H 2 O, ERL·HCl, and ERL 2 ·ZnCl 2 . The 15 N chemical shift tensors are linked directly to differences in structure and bonding with the aid of DFT calculations. Together, these results demonstrate the utility of multinuclear NMR crystallography for the characterization of solid forms of APIs, especially when other analytical techniques face significant challenges.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗