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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Analytic expression for epithermal neutron spectra amplitudes as a function of water content

The epithermal portion of an equilibrium neutron spectrum in a planetary body is a function of the water content of its material. The neutrons are produced at high energies but are moderated by elastic and inelastic scattering until they either are captured by surrounding nuclei or escape. We have derived an expression that explicitly shows the dependance of epithermal neutron spectra on water content. Additionally, we compared its predictions to calculations done by Boltzman transport code for infinite media for silicon, oxygen, and a possible lunar composition, and we have obtained very good agreement.

Drake, Darrell↗
NASA NTRS2012

IceCube Sensitivity for Low-Energy Neutrinos from Nearby Supernovae

This paper describes the response of the IceCube neutrino telescope located at the geographic South Pole to outbursts of MeV neutrinos from the core collapse of nearby massive stars. IceCube was completed in December 2010 forming a lattice of 5160 photomultiplier tubes that monitor a volume of approx. 1 cu km in the deep Antarctic ice for particle induced photons. The telescope was designed to detect neutrinos with energies greater than 100 GeV. Owing to subfreezing ice temperatures, the photomultiplier dark noise rates are particularly low. Hence IceCube can also detect large numbers of MeV neutrinos by observing a collective rise in all photomultiplier rates on top of the dark noise. With 2 ms timing resolution, IceCube can detect subtle features in the temporal development of the supernova neutrino burst. For a supernova at the galactic center, its sensitivity matches that of a background-free megaton-scale supernova search experiment. The sensitivity decreases to 20 standard deviations at the galactic edge (30 kpc) and 6 standard deviations at the Large Magellanic Cloud (50 kpc). IceCube is sending triggers from potential supernovae to the Supernova Early Warning System. The sensitivity to neutrino properties such as the neutrino hierarchy is discussed, as well as the possibility to detect the neutronization burst, a short outbreak's released by electron capture on protons soon after collapse. Tantalizing signatures, such as the formation of a quark star or a black hole as well as the characteristics of shock waves, are investigated to illustrate IceCube's capability for supernova detection.

Stamatikos, M.↗
DOE OSTI2021

Urca Cooling in Neutron Star Crusts and Oceans: Effects of Nuclear Excitations

We report the excited-state structure of atomic nuclei can modify nuclear processes in stellar environments. In this Letter, we study the influence of nuclear excitations on Urca cooling (repeated back-and-forth β decay and electron capture in a pair of nuclear isotopes) in the crust and ocean of neutron stars. We provide for the first time an expression for Urca process neutrino luminosity which accounts for a thermal Boltzmann distribution of excited states in both members of an Urca pair. We use our new formula with state-of-the-art nuclear structure inputs to compute neutrino luminosities of candidate Urca cooling pairs. Our nuclear inputs consist of the latest experimental data supplemented with calculations using the projected shell model. We show that, in contrast to previous results that only consider the ground states of both nuclei in the pair, our calculated neutrino luminosities for different Urca pairs vary sensitively with the environment temperature and can be radically different from those obtained in the one-transition approximation. We find that nuclear excitations can lead to an enhancement in total Urca neutrino luminosities in the accreted neutron star crust by about 5 times as compared with the previous Urca results, which is expected to cause significant observational effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Proto-neutron star convection and the neutrino-driven wind: implications for the r-process

The neutrino-driven wind from proto-neutron stars is a proposed site for r-process nucleosynthesis, although most previous work has found that a wind heated only by neutrinos cannot produce the third r-process peak. However, several groups have noted that introducing a secondary heating source within the wind can change the hydrodynamic conditions sufficiently for a strong r-process to proceed. One possible secondary heating source is gravito-acoustic waves, generated by convection inside the proto-neutron star. As these waves propagate into the wind, they can both accelerate the wind and shock and deposit energy into the wind. Additionally, the acceleration of the wind by these waves can reduce the total number of neutrino captures and thereby reduce the final electron fraction of the wind. In neutron rich conditions, all of these effects can make conditions more favourable for r-process nucleosynthesis. Here, we present a systematic investigation of the impact of these convection-generated gravito-acoustic waves within the wind on potential nucleosynthesis. We find that wave effects in the wind can generate conditions favourable for a strong r-process, even when the energy flux in the waves is a factor of 10 –4 smaller than the total neutrino energy flux and the wind is marginally neutron rich. Nevertheless, this depends strongly on the radius at which the waves become non-linear and form shocks. We also find that both entropy production after shock formation and the acceleration of the wind due to stresses produced by the waves prior to shock formation impact the structure and nucleosynthesis of these winds.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Impact of the newly revised gravitational redshift of x-ray burster GS 1826-24 on the equation of state of supradense neutron-rich matter

Thanks to the recent advancement in producing rare isotopes and measuring their masses with unprecedented precision, the updated nuclear masses around the waiting-point nucleus 64 Ge in the rapid-proton capture process have led to a significant revision of the surface gravitational redshift of the neutron star (NS) in GS 1826-24 by refitting its x-ray burst light curve using Modules for Experiments in Stellar Astrophysics (MESA). The resulting NS compactness ξ is between 0.183 and 0.259 at 95% confidence level, and its upper boundary is significantly smaller than the maximum ξ previously known. Incorporating these new data within a comprehensive Bayesian statistical framework, we investigate its impact on the Equation of State (EOS) of supradense neutron-rich matter and the required spin frequency for GW190814’s minor m 2 with mass 2.59 ± 0.05⁢M ⊙ to be a rotationally stable pulsar. We found that the EOS of high-density symmetric nuclear matter (SNM) has to be softened significantly while the symmetry energy at supersaturation densities stiffened compared to our prior knowledge from earlier analyses using data from both astrophysical observations and terrestrial nuclear experiments. In particular, the skewness J 0 characterizing the stiffness of high-density symmetric nuclear matter (SNM) decreases significantly, while the slope L, curvature K sym , and skewness Jsym of nuclear symmetry energy all increase appreciably compared to their fiducial values. Here, we also found that the most probable spin rate for the m 2 to be a stable pulsar is very close to its mass-shedding limit once the revised redshift data from GS 1826-24 is considered, making the m 2 unlikely the most massive NS observed so far.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1997

The Nature and Evolutionary History of GRO J1744-28

GRO J1744-28 is the first known X-ray source to display bursts, periodic pulsations, and quasi-periodic oscillations. This source may thus provide crucial clues that will lead to an understanding of the differences in the nature of the X-ray variability from various accreting neutron stars. The orbital period is 11.8 days, and the measured mass function of 1.31 x 10(exp -4) solar mass is one of the smallest among all known binaries. If we assume that the donor star is a low-mass giant transferring matter through the inner Lagrange point, then we can show that its mass is lower than approximately 0.7 solar mass and probably closer to 0.25 solar mass. Higher mass, but unevolved, donor stars are shown to be implausible. We also demonstrate that the current He core mass of the donor star lies in the range of 0.20-0.25 solar mass. Thus, this system is most likely in the final stages of losing its hydrogen-rich envelope, with only a small amount of mass remaining in the envelope. If this picture is correct, then GRO J1744-28 may well represent the closest observational link that we have between the low-mass X-ray binaries and recycled binary pulsars in wide orbits. We have carried out a series of binary evolution calculations and explored, both systematically and via a novel Monte Carlo approach, the range of initial system parameters and input physics that can lead to the binary parameters of the present-day GRO J1744-28 system. The input parameters include both the initial total mass and the core mass of the donor star, the neutron-star mass, the strength of the magnetic braking, the mass-capture fraction, and the specifics of the core mass/radius relation for giants. Through these evolution calculations, we compute probability distributions for the current binary system parameters (i.e., the total mass, core mass, radius, luminosity, and K-band magnitude of the donor star, the neutron star mass, the orbital inclination angle, and the semimajor axis of the binary). Our calculations yield the following values for the GRO J1744-28 system parameters (with 95% confidence limits in parentheses): donor star mass: 0.24 solar mass (0.2-0.7 solar mass); He core mass of the donor star: 0.22 solar mass (0.20-0.25 solar mass); neutron-star mass: 1.7 solar mass (1.39-1.96 solar mass); orbital inclination angle: 18deg (7deg-22deg); semi- major axis: 64 lt-s (60-67 lt-s); radius of the donor star: 6.2 solar radius(6-9 solar radius); luminosity of donor star: 23 solar luminosity (15-49 solar luminosity), and long-term mass transfer rate at the current epoch: 5 x 10(exp -10)solar mass/yr (2 x 10(exp -10) to 5 x 10(exp -9)solar mass/yr). We deduce that the magnetic field of the underlying neutron star lies in the range of approximately 1.8 x 10(exp 11)G to approximately 7 x 10(exp 11)G, with a most probable value of 2.7 x 10(exp 11)G. This is evidently sufficiently strong to funnel the accretion flow onto the magnetic polar caps and suppress the thermonuclear flashes that would otherwise give rise to the type 1 X-ray bursts observed in most X-ray bursters. We present a simple paradigm for magnetic accreting neutron stars where X-ray pulsars, GRO J1744-28, the Rapid Burster, and the type 1 X-ray bursters may form a continuum of possible behaviors among accreting neutron stars, with the strength of the neutron-star magnetic field serving as a crucial parameter that determines the mode of X-ray variability from a given object.

Rappaport, S.↗
DOE OSTI2022

Resolving the Chemical Formula of Nesquehonite via NMR Crystallography, DFT Computation, and Complementary Neutron Diffraction

Nesquehonite is a magnesium carbonate mineral relevant to carbon sequestration envisioned for carbon capture and storage of CO 2 . Its chemical formula remains controversial today, assigned as either a hydrated magnesium carbonate [MgCO 3 · 3H 2 O], or a hydroxy- hydrated- magnesium bicarbonate [Mg(HCO 3 )OH · 2H 2 O]. Here, the resolution of this controversy is central to understanding this material‘s thermodynamic, phase, and chemical behavior. In an NMR crystallography study, using rotational-echo double-resonance 13 C{ 1 H} (REDOR), 13 C- 1 H distances are determined with precision, and the combination of 13 C static NMR lineshapes and density functional theory (DFT) calculations are used to model different H atomic coordinates. [MgCO 3 · 3H 2 O] is found to be accurate, and evidence from neutron powder diffraction bolsters these assignments. Refined H positions can help understand how H-bonding stabilizes this structure against dehydration to MgCO 3 . More broadly, these results illustrate the power of NMR crystallography as a technique for resolving questions where X-ray diffraction is inconclusive.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Physically Based Modeling of PEMFC Cathode Catalyst Layers: Effective Microstructure and Ionomer Structure–Property Relationship Impacts

Abstract This work presents a pseudo-two-dimensional proton exchange membrane fuel cell (PEMFC) model incorporating Nafion ionomer structure–property relationships in the cathode catalyst layer (CL) to capture and explain losses at low Pt loading. Structural data from neutron reflectometry and thin film Nafion conductivity measurements predict variations in the oxygen diffusion coefficient and ionic conductivity with changing CL ionomer thickness and Pt loading. By including these structure–property relationships, predicted polarization curves agree closely with previously published experimental data from cells with Pt loadings between 0.025 and 0.2 mg/cm2. Results demonstrate that structure–property relationships based on physically measurable ionomer and CL properties provide a feasible interpretation of PEMFC CL phenomena for a range of Pt loadings and help explain previously unaccounted-for losses at low Pt. Results also show that simulations must account for surface species coverage variations in order to properly capture the kinetic losses. Finally, results suggest that an increase in ionomer thickness surrounding the C/Pt surfaces may lead to improved cell performance due to improved ionic conductivity.

Electrochemistry↗
DOE OSTI2020

Phenomenology of magnetic black holes with electroweak-symmetric coronas

Magnetically charged black holes (MBHs) are interesting solutions of the Standard Model and general relativity. They may possess a “hairy” electroweak-symmetric corona outside the event horizon, which speeds up their Hawking radiation and leads them to become nearly extremal on short timescales. Their masses could range from the Planck scale up to the Earth mass. We study various methods to search for primordially produced MBHs and estimate the upper limits on their abundance. We revisit the Parker bound on magnetic monopoles and show that it can be extended by several orders of magnitude using the large-scale coherent magnetic fields in Andromeda. This sets a mass-independent constraint that MBHs have an abundance less than 4 × 10 -4 times that of dark matter. MBHs can also be captured in astrophysical systems like the Sun, the Earth, or neutron stars. There, they can become non-extremal either from merging with an oppositely charged MBH or absorbing nucleons. The resulting Hawking radiation can be detected as neutrinos, photons, or heat. High-energy neutrino searches in particular can set a stronger bound than the Parker bound for some MBH masses, down to an abundance 10 -7 of dark matter.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Energy absorption of architectured PrintCast interpenetrating composites in tension

Additively manufactured (AM) metal-metal composites consisting of PrintCasted 316 L austenitic stainless-steel lattice structures infiltrated with A356 casting alloy, have recently been developed for use in high energy absorption systems with potential applications ranging from static load bearing to dynamic blast containment structures. This system has a unique mechanical behavior as the volume fraction of lattice increases showing a transition from localized to de-localized failure and dramatic increase in energy absorption capability. In this work, PrintCast A356/316 L composite tensile specimens were produced with lattice volume fractions ranging from 20 % to 50 % to capture the range of this behavior. Finite element simulations support neutron diffraction measurements of stress state. Results illustrate that in tension, the reinforcement material is in tension while the matrix support material is in compression, information offering significant insight into the transition to de-localized failure. Moreover, the simulation results provide further insight into how interfacial bonding (or lack of bonding) affects the energy absorption capabilities of the PrintCast composites.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Neutron stars as a probe of the cosmic neutrino background

The cosmic neutrino background ( C ν B ) constitutes the last observable prediction of the standard cosmological model, which has yet to be detected directly. In this work, we show how the coherent scattering of neutrinos off dense neutron matter can lead to an additional cooling channel in neutron stars (NSs). We also include the effects of gravitational capture and boosting, but find that the cooling is efficient only in the presence of large overdensities. We further discuss the prediction of a boosted C ν B flux on Earth from nearby NSs and the potential detection prospects in the case of a future nearby galactic supernova. Although currently these ideas do not offer any detection prospects, they can be used to constrain overdensities η ≲ 10 11 – 10 14 on short length scales O ( 10 km ) . We also discuss the impact of new physics scenarios, such as long-range forces, on NS cooling through the C ν B . Published by the American Physical Society 2025

Chauhan, Garv (ORCID:0000000281298034)↗
DOE OSTI2025

Magnetosphere Evolution and Precursor-driven Electromagnetic Signals in Merging Binary Neutron Stars

We detail new force-free simulations to investigate magnetosphere evolution and precursor electromagnetic (EM) signals from binary neutron stars. Our simulations fully follow a representative inspiral motion, capturing the intricate magnetospheric dynamics and their impact on EM outflows. We explore a range of stellar magnetic moment orientations and relative strengths, finding that the magnetospheres and Poynting flux evolution are strongly configuration dependent. The Poynting flux exhibits pulsations at twice the orbital frequency, 2Ω, and is highly anisotropic, following a power-law dependence on orbital frequency. The index ranges from 1 to 6, shaped by the intricate dynamics of the magnetospheres. Furthermore, we present the first computation of (1) the EM forces acting on the star surfaces, revealing the presence of torques that, for highly magnetized stars, could influence the orbital dynamics or break the crust; (2) the high-energy emission signals from these systems by adopting the established isolated pulsar theory. Assuming curvature radiation in the radiation-reaction limit, we find that photons could reach TeV–PeV energies in the last ∼ms for magnetic field strengths 10 10 –10 15 G. However, our analysis of single photon magnetic pair production suggests that these photons are unlikely to escape, with the MeV band emerging as a promising observational window for precursor high-energy emission. In this framework, we construct high-energy emission skymaps and light curves, exploring observational implications. Finally, we propose potential precursor radio emission and delayed afterglow echoes from magnetized outflows, which may contribute to late-time rebrightening in short gamma-ray bursts or to orphan afterglows.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1991

Co-57 and Ti-44 production in SN 1987A

A survey of parameterized explosive silicon burning is carried out in order to limit the range of allowed masses of Co-57 produced by SN 1987A. The most likely value is between 0.5 and 2.5 times that implied by a solar ratio for Fe-57/Fe-56. Values more than four and less than one-third times the solar ratio would pose very severe problems for the theory of stellar nucleosynthesis, implying, for example, that Fe-56 was not the dominant iron group isotope or that no electron capture occurred during oxygen burning. Though dependent somewhat on the neutron excess, the Fe-57 yield is most sensitive to the occurrence of an alpha-rich freeze-out. An accurate measurement of the Fe-57 yield, as reflected observationally by the current abundance of radioactive Co-57, is thus an important constraint upon the supernova explosion mechanism. The abundance of Ti-44, another nucleus produced exclusively in the alpha-rich freeze-out, cannot be much greater than that implied by the solar ratio of Ca-44/Fe-56.

Woosley, S. E.↗
DOE OSTI2020

β Decay of 61 V and its Role in Cooling Accreted Neutron Star Crusts

The interpretation of observations of cooling neutron star crusts in quasipersistent x-ray transients is affected by predictions of the strength of neutrino cooling via crust Urca processes. The strength of crust Urca neutrino cooling depends sensitively on the electron-capture and β -decay ground-state-to-ground-state transition strengths of neutron-rich rare isotopes. Nuclei with a mass number of A = 61 are predicted to be among the most abundant in accreted crusts, and the last remaining experimentally undetermined ground-state-to-ground-state transition strength was the β decay of 61 V. This Letter reports the first experimental determination of this transition strength, a ground-state branching of $8.1^{+4.0}_{- 3.1}%$, corresponding to a log ft value of $5.5^{+0.2}_{-0.2}$. This result was achieved through the measurement of the β -delayed γ rays using the total absorption spectrometer SuN and the measurement of the β -delayed neutron branch using the neutron long counter system NERO at the National Superconducting Cyclotron Laboratory at Michigan State University. This method helps to mitigate the impact of the pandemonium effect in extremely neutron-rich nuclei on experimental results. The result implies that A = 61 nuclei do not provide the strongest cooling in accreted neutron star crusts as expected by some predictions, but that their cooling is still larger compared to most other mass numbers. Finally, only nuclei with mass numbers 31, 33, and 55 are predicted to be cooling more strongly. However, the theoretical predictions for the transition strengths of these nuclei are not consistently accurate enough to draw conclusions on crust cooling. With the experimental approach developed in this work, all relevant transitions are within reach to be studied in the future.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1991

Plasma physics of accreting neutron stars

Plasma concepts and phenomena that are needed to understand X- and gamma-ray sources are discussed. The capture of material from the wind or from the atmosphere or envelope of a binary companion star is described and the resulting types of accretion flows discussed. The reasons for the formation of a magnetosphere around the neutron star are explained. The qualitative features of the magnetospheres of accreting neutron stars are then described and compared with the qualitative features of the geomagnetosphere. The conditions for stable flow and for angular and linear momentum conservation are explained in the context of accretion by magnetic neutron stars and applied to obtain rough estimates of the scale of the magnetosphere. Accretion from Keplerian disks is then considered in some detail. The radial structure of geometrically thin disk flows, the interaction of disk flows with the neutron star magnetosphere, and models of steady accretion from Keplerian disks are described. Accretion torques and the resulting changes in the spin frequencies of rotating neutron stars are considered. The predicted behavior is then compared with observations of accretion-powered pulsars. Magnetospheric processes that may accelerate particles to very high energies, producing GeV and, perhaps, TeV gamma-rays are discussed. Finally, the mechanisms that decelerate and eventually stop accreting plasma at the surfaces of strongly magnetic neutron stars are described.

Ghosh, Pranab↗
NASA NTRS1994

The r-process and neutrino-heated supernova ejecta

As a neutron star is formed by the collapse of the iron core of a massive star, its Kelvin-Helmholtz evolution is characterized by the release of gravitational binding energy as neutrinos. The interaction of these neutrinos with heated material above the neutron star generates a hot bubble in an atmosphere that is nearly in hydrostatic equilibrium and heated, after approximately 10 s, to an entropy of S/N(sub AS)k greater than or approximately = 400. The neutron-to-proton ratio for material moving outward through this bubble is set by the balance between neutrino and antineutrino capture on nucleons. Because the electron antineutrino spectrum at this time is hotter than the electron neutrino spectrum, the bubble is neutron-rich (0.38 less than or approximately = Y(sub e) less than or approximately = 0.47). Previous work using a schematic model has shown that these conditions are well suited to the production of heavy elements by the r-process. In this paper we have advanced the numerical modeling of a 20 solar mass 'delayed' supernova explosion to the point that we can follow the detailed evolution of material moving through the bubble at the late times appropiate to r-process nucleosynthesis. The supernova model predicts a final kinetic energy for the ejecta of 1.5 x 10(exp 51) ergs and leaves behind a remnant with a baryon mass of 1.50 solar mass (and a gravitational mass of 1.445 solar mass). We follow the thermodynamic and compositional evolution of 40 trajectories in rho(t), T(t), Y(sub e)(t) for a logarithmic grid of mass elements for the last approximately = 0.03 solar mass to be ejected by the proto-neutron star down to the last less than 10(exp -6) solar mass of material expelled at up to approximately = 18 s after core collapse. We find that an excellent fit to the solar r-process abundance distribution is obtained with no adjustable parameters in the nucleosynthesis calculations. Moreover, the abundances are produced in the quantities required to account for the present Galactic abundances. However, at earlier times, this one-dimensional model ejects too much material with entropies S/N(sub A)k approximately 50 and Y(sub e) approximately 0.46. This leads to an acceptable over production of N = 50 nuclei, particularly Sr-88, Y-89, and Zr-90, relative to their solar abundances. We speculate on various means to avoid the early overproduction and/or ejection of N = 50 isotonic nuclei while still producing and ejecting the correct amount of r-process material.

Woosley, S. E.↗
DOE OSTI2023

Characterization of the Fast-Neutron Irradiator and the Fast-Flux Tube Irradiation Fixtures at the Pennsylvania State Breazeale Reactor

Accurate knowledge of the neutron spectrum at a nuclear research reactor is a prerequisite for planning irradiation experiments, as well as for evaluating irradiation exposure results. The neutron-flux spectrum in the fast-neutron irradiator (FNI) and the fast-flux tube (FFT) irradiation fixtures at the Pennsylvania State Breazeale Reactor (PSBR) were characterized using the multi-foil neutron activation method. These irradiation fixtures make use of graded shielding to produce unique neutron fields. Multiple foil sets were irradiated in the fixtures with different exposure times and reactor powers to understand the stability over a wide range of operating conditions. Measured results were evaluated against a MCNP6 simulation to produce a measurement-informed neutron flux-energy spectrum for each fixture using STAYSL_PNNL. Simulated estimates of the FNI fixture, a newer fixture (~25 years old), demonstrated excellent agreement with measured results; the FFT did not. Thermal neutron measurements from the FFT suggest there is additional thermal leakage not captured in the simulation model. In conclusion, possible explanations for the discrepancy include burn-out or degradation (i.e., micro-cracking, gaps, etc.) in the boral and cadmium liners over the lifetime of the fixture (~40 years old).

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Neutron diffraction reveals protonation states in pyridoxal‐5′‐phosphate‐free and glycine external aldimine‐bound serine hydroxymethyltransferase

Serine hydroxymethyltransferase (SHMT) is a critical enzyme in the one-carbon (1C) metabolism pathway catalyzing the reversible conversion of L-Ser into Gly and concurrent transfer of 1C unit to tetrahydrofolate (THF) to give 5,10-methylene-THF (5,10-MTHF), which is used in the downstream syntheses of biomolecules critical for cell proliferation. The cellular 1C metabolism is hijacked by many cancer types to support cancer cell proliferation, making SHMT a promising target for the design and development of novel small-molecule antimetabolite chemotherapies. To advance structure-assisted drug design, knowledge of SHMT catalysis is crucial, but can only be fully realized when the atomic details of each reaction step governed by the acid–base catalysis are elucidated by visualizing active site hydrogen atoms. Here, we used room-temperature neutron crystallography to directly determine protonation states in Thermus thermophilus SHMT (TthSHMT), capturing protomer A in the apo form lacking the coenzyme pyridoxal 5′-phosphate (PLP), and protomer B as a ternary complex with PLP–Gly-external aldimine and (6S)-5-methyltetrahydrofolate (5MTHF). We observed protonation of the Schiff base nitrogen in PLP–Gly and neutrality of the catalytic Lys226 side chain in the ternary complex, whereas Lys226 is protonated and positively charged in the apo-active site. Furthermore, we obtained an X-ray structure of TthSHMT in complex with the substrate THF, which binds identically as 5MTHF at the peripheral binding site. In conclusion, the unique structural and functional information provided by neutron crystallography, in combination with X-ray structures, can be employed in the rational design of SHMT inhibitors.

X-ray crystallography↗