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BIR-MicroED: selected area electron diffraction datasets from tilting microcrystals, with multiple sweeps of data collected on each crystal (Zn(II)-histidine) at 200 keV

This deposition contains a series zip files each containing electron diffraction datasets in .mrc file format. Each folder collects data acquired from crystals of a particular compound under the same conditions (electron energy, temperature). For each crystal, multiple subsequent sweeps (passes) at the same incident flux covering the same angular range are given. Zip files are named according to the format: "CompoundName_multipass_RotationSpeed_FrameRate_SpotSize_tiltseries_Temperature.zip" Where spot size 11 = 0.01 electrons per square Angstrom per second incident flux, and spot size 10 = 0.03 electrons per square Angstrom per second incident flux Diffraction datasets within each folder are named according to the format: "CompoundName_tiltseries_AcceleratingVoltage_Temperature_IncidentFlux_crystal#sweep#.mrc" Where crystal1sweep1 and crystal1sweep2 indicate the first and second sweep of data acquired on the same crystal, respectively.

BIR-MicroED: selected area electron diffraction datasets from tilting microcrystals, with multiple sweeps of data collected on each crystal (biotin, Zn(II)-methionine) at 200 keV

BIR-MicroED: selected area electron diffraction datasets from slowly rotating (0.09 degrees/second) microcrystals (biotin, Zn(II)-methionine, and Co(II)-porphyrin) at 200 keV

This deposition contains a series zip files each containing electron diffraction datasets in .mrc file format. Each folder collects data acquired from crystals of a particular compound under the same conditions (electron energy, temperature). Zip files are named according to the format: "CompoundName_slowrotation_0pp09dps_tiltseries_Temperature.zip" Diffraction datasets within each folder are named according to the format: "CompoundName_slowrotation_0p09dps_tiltseries_AcceleratingVoltage_Temperature_series#.mrc"

BIR-MicroED: selected area electron diffraction datasets from static microcrystals on extra thick carbon support films (biotin, Zn(II)-methionine, Zn(II)-histidine) at 300 keV

This deposition contains a series zip files each containing electron diffraction datasets in .tvips file format. Each folder collects data acquired from crystals of a particular compound under the same conditions (electron energy, temperature). Zip files are named according to the format: "CompoundName_AcceleratingVoltage_Temperature.zip" Diffraction datasets within each folder are named according to the format: CompoundName_static_diffraction_AcceleratingVoltage_Temperature_series#.tvips

BIR-MicroED: selected area electron diffraction datasets from static microcrystals (Zn(II)-histidine, Co(II) meso-tetraphenyl porphyrin, AVAAGA) at 300 keV

BIR-MicroED: selected area electron diffraction datasets from static microcrystals (AVAAGA, thiostrepton, proteinase K) at 200 keV

This deposition contains a series zip files each containing electron diffraction datasets in .mrc file format. Each folder collects data acquired from crystals of a particular compound under the same conditions (electron energy, temperature). Zip files are named according to the format: "CompoundName_AcceleratingVoltage_Temperature.zip" Diffraction datasets within each folder are named according to the format: CompoundName_static_diffraction_AcceleratingVoltage_Temperature_series#.mrc AVAAGA datasets are additionally designated "AVAAGA-dry" or "AVAAGA-vitrified", identifying diffraction from crystals dry-mounted on grids and diffraction from crystals embedded in vitreous ice, respectively.

BIR-MicroED: selected area electron diffraction datasets from static microcrystals (thiostrepton) at 300 keV

opencc-by-4.0Nov 2024View details →

Experimental X-ray Diffraction Data for "Cooling-Induced Order-Disorder Phase Transition in CsPbBr3 Nanocrystal Superlattices"

Experimental X-ray diffraction data:  -- temperature-dependent diffraction patterns (theta:2theta, rocking curves) for C18 and C8 CsPbBr3 nanocrystal superlattice samples; -- room temperature diffraction patterns (theta:2theta, rocking curves) for C6, C8, C10, C12, and C18 CsPbBr3 nanocrystal superlattices; in all files, first column is angle in degrees and the second column is intensity.

opencc-by-4.0Jun 2024View details →

Raw diffraction data for CCDC 2364133 – crystal structure of 2,2'-[ethane-1,2-diylbis(sulfanediyl)]bis(2-methyl-1,4-dithiane)

X-ray diffraction data from a single crystal of 2,2'-[ethane-1,2-diylbis(sulfanediyl)]bis(2-methyl-1,4-dithiane)

opencc-by-4.0Nov 2024View details →

The experiment data for Photonics Diffraction Generator

Three h5 compiled files are represent following experimental data: cas_opt: The experimentally generated handwritten digit from a cascaded PDG par_opt: The experimentally generated handwritten digit from a parallelPDG speckle_opt: The experimentally collected speckles

opencc-by-4.0Nov 2024View details →

[Data] Acoustic emission signature of martensitic transformation in Laser Powder Bed Fusion of Ti6Al4V-Fe, supported by operando X-ray diffraction

The dataset for this study focuses on investigating Acoustic Emission (AE) monitoring in the Laser Powder Bed Fusion (LPBF) process, using premixed Ti6Al4V-(x wt%) Fe, where x = 0, 3, and 6. By employing a structure-borne AE sensor, we analyze AE data statistically, uncovering notable discrepancies within the 50-750 kHz frequency range. Leveraging Machine Learning (ML) methodologies, we accurately predict composition for particular processing conditions. These fluctuations in AE signals primarily arise from unique microstructural alterations linked to martensitic phase transformation, corroborated by operando synchrotron X-ray diffraction and post-mortem SEM and EBSD analysis. Moreover, cracks are evident at the periphery of the printed parts, stemming from local inadequate heat input during the blending of Ti6Al4V with added Fe powder. These cracks are discerned via AE signals subsequent to the cessation of the laser beam, correlating with the presence of brittle intermetallics at their junction. This study highlights for the first time the potential of AE monitoring in reliably detecting footprints of martensitic transformations during the LPBF process. Additionally, AE is shown to prove valuable for assessing crack formations, particularly in scenarios involving premixed powders and necessitating precise selection of processing parameters, notably at part edges.

opencc-by-4.0Mar 2024View details →

Data and code associated with "Fourier synthesis optical diffraction tomography for kilohertz rate volumetric imaging"

Imaging data and derived analysis data used in the figures of the manuscript "Fourier synthesis optical diffraction tomography for kilohertz rate volumetric imaging"

opencc-by-4.0Dec 2021View details →

Preliminary neutron data for cryotrapping peroxide in the active site of human mitochondrial manganese superoxide dismutase crystals for neutron diffraction

The files are preliminary refined neutron coordinates and data on a cryotrapped peroxo species at the active site of human manganese superoxide dismutase crystals.

Diffraction-Limited Molecular Cluster Quantification with Bayesian Nonparametrics: Calibration Data

Calibration data accompanying our work, "Diffraction-Limited Molecular Cluster Quantification with Bayesian Nonparametrics" by J Bryan IV, I Sgouralis, and S Presse.

Diffraction-Limited Molecular Cluster Quantification with Bayesian Nonparametrics: 20 Binding Site Data A

This is the original data for the manuscript "Diffraction-Limited Molecular Cluster Quantification with Bayesian Nonparametrics" by J Bryan IV, I Sgouralis, and S Presse. This repository contains movies of DNA origami with 20 binding sites. Because this data set is too large to fit in one single repository we have split it up into parts. This is part A

Diffraction-Limited Molecular Cluster Quantification with Bayesian Nonparametrics: 20 Binding Site Data C

Diffraction-Limited Molecular Cluster Quantification with Bayesian Nonparametrics: 20 Binding Site Data B

opencc-by-sa-4.0Jun 2020View details →

Diffraction images of a crystal of the F-BAR domain of PSTPIP1 (Proline-serine-threonine phosphatase-interacting protein 1) mutant G258A (PDB entry 7AAL)

Diffraction images of a crystal of the F-BAR domain of PSTPIP1 (residues 1-289), mutant G258A. Data were collected on a single crystal at the beamline i03 of the Diamond Light Source synchrotron (Didcot, UK) using radiation of 0.9999 Å wavelength and a PILATUS3 6M detector. The dataset consists of 2400 images (0.15 degree oscillation per image). Crystals belong to the space group P2(1)2(1)2(1) with unit cell dimensions a=48.19 Å, b=73.02 Å, c=205.25 Å. The asymmetric unit contains an homodimer of the F-BAR domain (~53% solvent content), which is the biological unit. Diffraction data was notably anisotropic. The lowest resolution limit was 2.92 Å in the direction b* and the highest limits were 1.97 Å and 2.09 in the directions a* and c*, respectively.   The structure derived form these data is published in: Manso, J.A., Marcos, T., Ruiz-Martín, V. Casas J, Alcón P, Sánchez Crespo M, Bayón Y, de Pereda JM, Alonso A PSTPIP1-LYP phosphatase interaction: structural basis and implications for autoinflammatory disorders. Cell. Mol. Life Sci. 79, 131 (2022). <a href="https://doi.org/10.1007/s00018-022-04173-w">https://doi.org/10.1007/s00018-022-04173-w</a> The structure is available at the PDB under the code 7AAL: <a href="https://www.ebi.ac.uk/pdbe/entry/pdb/7aal">https://www.ebi.ac.uk/pdbe/entry/pdb/7aal</a>

opencc-by-4.0Jun 2020View details →

Diffraction images of a crystal of the F-BAR domain of PSTPIP1 (Proline-serine-threonine phosphatase-interacting protein 1) bound to the C-terminal homology (CTH) segment of the phosphatase LYP (PTPN22) (PDB entry 7AAM)

Diffraction images of a crystal of the F-BAR domain of human PSTPIP1 (residues 1-289, Uniprot reference O43586-1) in complex with the CTH of LYP (residues 787-807, Uniprot Q9Y2R2-1). Data were collected on a single crystal at the beamline i03 of the Diamond Light Source synchrotron (Didcot, UK) using radiation of 0.99987 Å wavelength and a PILATUS3 6M detector. The dataset consists of 3 groups, each containing of 1800 images (0.1 degree oscillation per image), collected at three different positions of the same crystal. Crystal belongs to the space group P2(1)2(1)2(1) with unit cell dimensions a=48.0 Å, b=72.0 Å, c=205.0 Å. The asymmetric unit contains an homodimer of the F-BAR domain bound to a LYP-CTH (~53% solvent content), which is the biological complex. Diffraction data was notably anisotropic. The lowest resolution limit was 4.05 Å in the direction b* and the highest limits were 2.11 Å and 2.10 in the directions a* and c*, respectively.   The structure derived form these data is published in: Manso, J.A., Marcos, T., Ruiz-Martín, V. Casas J, Alcón P, Sánchez Crespo M, Bayón Y, de Pereda JM, Alonso A PSTPIP1-LYP phosphatase interaction: structural basis and implications for autoinflammatory disorders. Cell. Mol. Life Sci. 79, 131 (2022). <a href="https://doi.org/10.1007/s00018-022-04173-w">https://doi.org/10.1007/s00018-022-04173-w</a> The structure is available at the PDB under the code 7AAM: <a href="https://www.ebi.ac.uk/pdbe/entry/pdb/7aam">https://www.ebi.ac.uk/pdbe/entry/pdb/7aam</a>