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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Bragg-case x-ray dynamical diffraction propagator in SRW: application to thin crystal phase retarders
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Testing surface form of precision optics by a point diffraction interferometer with two beams
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A mummy?s secrets: serendipity, computed tomography, and non-invasive x-ray diffraction
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Complementary sub-micron scanning x-ray Bragg diffraction and fluorescence mapping at 5-ID, NSLS-II
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The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature
The nonstructural protein 3 (NSP3) macrodomain of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) (Mac1) removes adenosine diphosphate (ADP) ribosylation posttranslational modifications, playing a key role in the immune evasion capabilities of the virus responsible for the coronavirus disease 2019 pandemic. Here, we determined neutron and x-ray crystal structures of the SARS-CoV-2 NSP3 macrodomain using multiple crystal forms, temperatures, and pHs, across the apo and ADP-ribose–bound states. We characterize extensive solvation in the Mac1 active site and visualize how water networks reorganize upon binding of ADP-ribose and non-native ligands, inspiring strategies for displacing waters to increase the potency of Mac1 inhibitors. Determining the precise orientations of active site water molecules and the protonation states of key catalytic site residues by neutron crystallography suggests a catalytic mechanism for coronavirus macrodomains distinct from the substrate-assisted mechanism proposed for human MacroD2. These data provoke a reevaluation of macrodomain catalytic mechanisms and will guide the optimization of Mac1 inhibitors.
Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals
RT XFEL structure of CypA solved using celloluse carrier media
Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals
RT XFEL structure of CypA solved using LCP injection system
Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals
RT XFEL structure of CypA solved using MESH injection system
MyD88 TIR domain higher-order assembly interactions revealed by microcrystal electron diffraction and serial femtosecond crystallography
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Chemical Crystallography by Serial Femtosecond X-ray Diffraction
Please check the README file for more information about the dataset.
Crystal Diffraction Prediction and Partiality estimation using Gaussian basis functions
A small dataset with good data quality, useful as a benchmark. There exists a two-fold indexing ambiguity, so when processing with CrystFEL you will need to do: ambigator -o disambiguated.stream -y m-3 -w m-3m -j 72 ambiguous.stream Please check the README file for more information about the dataset. ----- Begin unit cell ----- CrystFEL unit cell file version 1.0 lattice_type = cubic centering = I a = 103.40 A b = 103.40 A c = 103.40 A al = 90.00 deg be = 90.00 deg ga = 90.00 deg ; Please note: this is the target unit cell. ; The actual unit cells produced by indexing depend on many other factors. ----- End unit cell -----
X-ray laser diffraction and optical image data from freezing supercooled water drops
Please check the README file for more information about the dataset.
XRD-PUAT (X-Ray Diffraction - Parameter Uncertainty Analysis Toolkit)
This XRD uncertainty toolkit was built to investigate uncertainty and local least squares topology over a specified parameter space on a single histogram in a gpx GSAS-II file. The parameter uncertainty can be investigated using either a frequentist F-test approach or a Bayesian Inference statistical inversion method on a weighted least squares or peak fit refinements.SAND Number: SAND2020-12227 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.
In vivo X-ray diffraction and simultaneous EMG reveal the time course of myofilament lattice dilation and filament stretch
Abstract not provided
LaSrMnO3 Low Energy Electron Diffraction IV Data Repository
LEED IV data for LSMO surface reconstruction manuscript.
SNAP diffraction dataset for 2023 SMC data challenge
The data provided this challenge is ice under high pressure measured using the Spallation Neutrons and Pressure Diffractometer (SNAP) at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory. The data is stored in a hdf5 file following the NeXus standard and can be read with tools built for either. While the NeXus format is self-describing, there is benefit to explaining some details. The data is stored in a single NXdata entry within a single NXentry. The NXdata has several fields denoting the 3-dimensional data (signal), the axes (D0 is the Qx axis, D1 is the Qy axis, and D2 is the Qz axis), and fields for the uncertainties and masking information. The data can be quickly viewed using the LoadMD algorithm and slice viewer in the Mantid workbench https://www.mantidproject.org.
Diffractive Image Reconstruction Utilizing Molecular Dynamics Enabling Near Atomic Resolution
We present a new algorithm for coherent x-ray imaging that combines error minimization and molecular dynamics. We show reconstructed atomic positions from Bragg peaks off simulated 2D nanocrystals and how these converge with atomic resolution.