The Apparently Unreactive Substrate Facilitates the Electron Transfer for Dioxygen Activation in Rieske Dioxygenases

Rieske dioxygenases belong to the non-heme iron family of oxygenases and catalyze important cis-dihydroxylation as well as O-/N-dealkylation and oxidative cyclization reactions for a wide range of substrates. The lack of substrate coordination at the non-heme ferrous iron center, however, makes it particularly challenging to delineate the role of the substrate for productive O2 activation. Here, we studied the role of the substrate in the key elementary reaction leading to O2 activation from a theoretical perspective by systematically considering (i) the 6-coordinate to 5-coordinate conversion of the non-heme Fe-II upon abstraction of a water ligand, (ii) binding of O2 , and (iii) transfer of an electron from the Rieske cluster. We systematically evaluated the spin-state-dependent reaction energies and structural effects at the active site for all combinations of the three elementary processes in the presence and absence of substrate using naphthalene dioxygenase as a prototypical Rieske dioxygenase. We find that reaction energies for the generation of a coordination vacancy at the non-heme FeII center through thermoneutral H2O reorientation and exothermic O2 binding prior to Rieske cluster oxidation are largely insensitive to the presence of naphthalene and do not lead to formation of any of the known reactive Fe-oxygen species. By contrast, the role of the substrate becomes evident after Rieske cluster oxidation and exclusively for the 6-coordinate non-heme FeII sites in that the additional electron is found at the substrate instead of at the iron and oxygen atoms. Our results imply an allosteric control of the substrate on Rieske dioxygenase reactivity to happen prior to changes at the non-heme FeII in agreement with a strategy that avoids unproductive O2 activation.ISSN:0947-6539ISSN:1521-376

Euclid preparation. Deep learning true galaxy morphologies for weak lensing shear bias calibration

International audienceTo date, galaxy image simulations for weak lensing surveys usually approximate the light profiles of all galaxies as a single or double Sérsic profile, neglecting the influence of galaxy substructures and morphologies deviating from such a simplified parametric characterization. While this approximation may be sufficient for previous data sets, the stringent cosmic shear calibration requirements and the high quality of the data in the upcoming Euclid survey demand a consideration of the effects that realistic galaxy substructures have on shear measurement biases. Here we present a novel deep learning-based method to create such simulated galaxies directly from HST data. We first build and validate a convolutional neural network based on the wavelet scattering transform to learn noise-free representations independent of the point-spread function of HST galaxy images that can be injected into simulations of images from Euclid's optical instrument VIS without introducing noise correlations during PSF convolution or shearing. Then, we demonstrate the generation of new galaxy images by sampling from the model randomly and conditionally. Next, we quantify the cosmic shear bias from complex galaxy shapes in Euclid-like simulations by comparing the shear measurement biases between a sample of model objects and their best-fit double-Sérsic counterparts. Using the KSB shape measurement algorithm, we find a multiplicative bias difference between these branches with realistic morphologies and parametric profiles on the order of $6.9\times 10^{-3}$ for a realistic magnitude-Sérsic index distribution. Moreover, we find clear detection bias differences between full image scenes simulated with parametric and realistic galaxies, leading to a bias difference of $4.0\times 10^{-3}$ independent of the shape measurement method. This makes it relevant for stage IV weak lensing surveys such as Euclid

Euclid preparation. Deep learning true galaxy morphologies for weak lensing shear bias calibration

International audienceTo date, galaxy image simulations for weak lensing surveys usually approximate the light profiles of all galaxies as a single or double Sérsic profile, neglecting the influence of galaxy substructures and morphologies deviating from such a simplified parametric characterization. While this approximation may be sufficient for previous data sets, the stringent cosmic shear calibration requirements and the high quality of the data in the upcoming Euclid survey demand a consideration of the effects that realistic galaxy substructures have on shear measurement biases. Here we present a novel deep learning-based method to create such simulated galaxies directly from HST data. We first build and validate a convolutional neural network based on the wavelet scattering transform to learn noise-free representations independent of the point-spread function of HST galaxy images that can be injected into simulations of images from Euclid's optical instrument VIS without introducing noise correlations during PSF convolution or shearing. Then, we demonstrate the generation of new galaxy images by sampling from the model randomly and conditionally. Next, we quantify the cosmic shear bias from complex galaxy shapes in Euclid-like simulations by comparing the shear measurement biases between a sample of model objects and their best-fit double-Sérsic counterparts. Using the KSB shape measurement algorithm, we find a multiplicative bias difference between these branches with realistic morphologies and parametric profiles on the order of $6.9\times 10^{-3}$ for a realistic magnitude-Sérsic index distribution. Moreover, we find clear detection bias differences between full image scenes simulated with parametric and realistic galaxies, leading to a bias difference of $4.0\times 10^{-3}$ independent of the shape measurement method. This makes it relevant for stage IV weak lensing surveys such as Euclid

Euclid preparation. Deep learning true galaxy morphologies for weak lensing shear bias calibration

International audienceTo date, galaxy image simulations for weak lensing surveys usually approximate the light profiles of all galaxies as a single or double Sérsic profile, neglecting the influence of galaxy substructures and morphologies deviating from such a simplified parametric characterization. While this approximation may be sufficient for previous data sets, the stringent cosmic shear calibration requirements and the high quality of the data in the upcoming Euclid survey demand a consideration of the effects that realistic galaxy substructures have on shear measurement biases. Here we present a novel deep learning-based method to create such simulated galaxies directly from HST data. We first build and validate a convolutional neural network based on the wavelet scattering transform to learn noise-free representations independent of the point-spread function of HST galaxy images that can be injected into simulations of images from Euclid's optical instrument VIS without introducing noise correlations during PSF convolution or shearing. Then, we demonstrate the generation of new galaxy images by sampling from the model randomly and conditionally. Next, we quantify the cosmic shear bias from complex galaxy shapes in Euclid-like simulations by comparing the shear measurement biases between a sample of model objects and their best-fit double-Sérsic counterparts. Using the KSB shape measurement algorithm, we find a multiplicative bias difference between these branches with realistic morphologies and parametric profiles on the order of $6.9\times 10^{-3}$ for a realistic magnitude-Sérsic index distribution. Moreover, we find clear detection bias differences between full image scenes simulated with parametric and realistic galaxies, leading to a bias difference of $4.0\times 10^{-3}$ independent of the shape measurement method. This makes it relevant for stage IV weak lensing surveys such as Euclid

Euclid preparation. Deep learning true galaxy morphologies for weak lensing shear bias calibration

International audienceTo date, galaxy image simulations for weak lensing surveys usually approximate the light profiles of all galaxies as a single or double Sérsic profile, neglecting the influence of galaxy substructures and morphologies deviating from such a simplified parametric characterization. While this approximation may be sufficient for previous data sets, the stringent cosmic shear calibration requirements and the high quality of the data in the upcoming Euclid survey demand a consideration of the effects that realistic galaxy substructures have on shear measurement biases. Here we present a novel deep learning-based method to create such simulated galaxies directly from HST data. We first build and validate a convolutional neural network based on the wavelet scattering transform to learn noise-free representations independent of the point-spread function of HST galaxy images that can be injected into simulations of images from Euclid's optical instrument VIS without introducing noise correlations during PSF convolution or shearing. Then, we demonstrate the generation of new galaxy images by sampling from the model randomly and conditionally. Next, we quantify the cosmic shear bias from complex galaxy shapes in Euclid-like simulations by comparing the shear measurement biases between a sample of model objects and their best-fit double-Sérsic counterparts. Using the KSB shape measurement algorithm, we find a multiplicative bias difference between these branches with realistic morphologies and parametric profiles on the order of $6.9\times 10^{-3}$ for a realistic magnitude-Sérsic index distribution. Moreover, we find clear detection bias differences between full image scenes simulated with parametric and realistic galaxies, leading to a bias difference of $4.0\times 10^{-3}$ independent of the shape measurement method. This makes it relevant for stage IV weak lensing surveys such as Euclid

Euclid. I. Overview of the Euclid mission

The current standard model of cosmology successfully describes a variety ofmeasurements, but the nature of its main ingredients, dark matter and darkenergy, remains unknown. Euclid is a medium-class mission in the Cosmic Vision2015-2025 programme of the European Space Agency (ESA) that will providehigh-resolution optical imaging, as well as near-infrared imaging andspectroscopy, over about 14,000 deg^2 of extragalactic sky. In addition toaccurate weak lensing and clustering measurements that probe structureformation over half of the age of the Universe, its primary probes forcosmology, these exquisite data will enable a wide range of science. This paperprovides a high-level overview of the mission, summarising the surveycharacteristics, the various data-processing steps, and data products. We alsohighlight the main science objectives and expected performance

Euclid. I. Overview of the Euclid mission

The current standard model of cosmology successfully describes a variety of measurements, but the nature of its main ingredients, dark matter and dark energy, remains unknown. Euclid is a medium-class mission in the Cosmic Vision 2015-2025 programme of the European Space Agency (ESA) that will provide high-resolution optical imaging, as well as near-infrared imaging and spectroscopy, over about 14,000 deg^2 of extragalactic sky. In addition to accurate weak lensing and clustering measurements that probe structure formation over half of the age of the Universe, its primary probes for cosmology, these exquisite data will enable a wide range of science. This paper provides a high-level overview of the mission, summarising the survey characteristics, the various data-processing steps, and data products. We also highlight the main science objectives and expected performance

Euclid. I. Overview of the Euclid mission

International audienceThe current standard model of cosmology successfully describes a variety of measurements, but the nature of its main ingredients, dark matter and dark energy, remains unknown. Euclid is a medium-class mission in the Cosmic Vision 2015-2025 programme of the European Space Agency (ESA) that will provide high-resolution optical imaging, as well as near-infrared imaging and spectroscopy, over about 14,000 deg^2 of extragalactic sky. In addition to accurate weak lensing and clustering measurements that probe structure formation over half of the age of the Universe, its primary probes for cosmology, these exquisite data will enable a wide range of science. This paper provides a high-level overview of the mission, summarising the survey characteristics, the various data-processing steps, and data products. We also highlight the main science objectives and expected performance