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666 results for “Diffraction”
Diffraction data for CCDC 2044046
<p>Diffraction data for a nickel complex deposited in Cambridge Structural Database under deposition number - CCDC 2044046</p>
Raw Diffraction Data of the Human Leukotriene B4 Receptor 1 in Complex with Antagonist MK-D-046
<p>The human leukotriene B4 receptor 1 (UniProt ID Q15722, residues 13-310), fused with flavodoxin (UniProt ID P00323), was crystallized in complex with antagonist MK-D-046. X-ray diffraction data was collected at the GM/CA beamline 23ID-B of the Advanced Photon Source (APS) in the Argonne National Laboratory, IL, USA using an Eiger-16M detector (Dectris). A total of 1,883 frames were recorded with an oscillation angle of 0.2 deg.</p> <p> </p> <p> </p> <p> </p> <p> </p> <p> </p> <p> </p> <p> </p> <p> </p> <p> </p> <p> </p> <p> </p> <p> </p> <div> </div>
Diffraction data of arsenolite-hydrogen inclusion compound
<p>Diffraction data collected at the European Synchrotron Facility by Dr. Michael Hanfland which show the formation of arsenolite-hydrogen inclusion compound.</p>
Simultaneous X-ray diffraction from multiple single crystals of macromolecules
<p>X-ray diffraction datasets from the<br /> publication: K. S. Paithankar, H. O. Sørensen, J. P. Wright, S. Schmidt, H. F. Poulsen and E. F. Garman*</p> <p>Acta Cryst. (2011). D67, 608-618 doi:10.1107/S0907444911015617</p> <p>The potential in macromolecular crystallography for using multiple crystals to collect X-ray diffraction data simultaneously from assemblies of up to seven crystals is explored. The basic features of the algorithms used to extract data and their practical implementation are described. The procedure could be useful both in relation to diffraction data obtained from intergrown crystals and to alleviate the problem of rapid diffraction decay arising from the effects of radiation damage.</p>
Semisynthetic Multi-Lattice Diffraction Data
<p><strong>Semisynthetic Multi-Lattice Diffraction Data</strong> </p> <p>Richard Gildea, Graeme Winter*, Diamond Light Source</p> <p>*graeme.winter@diamond.ac.uk</p> <p>DOI: 10.5281/zenodo.10820</p> <p>These data are published in support of "New methods for indexing multi-lattice diffraction data" manuscript submitted to Acta Crystallographica section D, authors: </p> <p>Richard J. Gildea (1), David G. Waterman (2, 3), James M. Parkhurst (1), Danny Axford (1), Geoff Sutton (4), David I. Stuart (1,4), Nicholas K. Sauter (5), Gwyndaf Evans (1) and Graeme Winter (1)</p> <p>(1) Diamond Light Source (2) STFC Rutherford Appleton Laboratory (3) Research Complex at Harwell (4) Division of Structural Biology, Wellcome Trust Centre for Human Genetics (5) Lawrence Berkeley National Laboratory</p> <p>for the community of methods developers and interested persons to test other algorithms.</p> <p>This work is licensed by Diamond Light Source Ltd under the Creative Commons Attribution 4.0 International Licence (CC-BY): </p> <p>https://creativecommons.org/licenses/by/4.0/</p> <p><strong>Creation of the Data</strong><br /> Bovine pancreatic trypsin crystals were prepared following standard methods (thanks to Carina Lobley @ Diamond Light Source for these) and small wedges of data were taken on beamline I04 at Diamond Light Source during in-house time (thanks to David Hall @ Diamond Light Source for this). </p> <p>Each original data set a - l was collected with arbirtary kappa angles, a total of 10 degrees of rotation with 0.1 degree increments. These data were then summed pixel-wise as follows:</p> <p>To make two-lattice set ag, the counts on every pixel i, j on every image k were added from sweep a and sweep g to get the pixel count for semisynthetic sweep ag. Thus the sweeps a - l were combined to give 12 x 1 lattice, 6 x 2 lattice, 4 x 3 lattice, 3 x 4 lattice and 2 x 6 lattice example sets, which may be found as follows: </p> <p>1:<br /> a b c d e f g h i j k l</p> <p>2:<br /> ag bh ci dj ek fl</p> <p>3:<br /> aei bfj cgk dhl</p> <p>4:<br /> adgj behk cfil</p> <p>6:<br /> acegik bdfhjl</p> <p>Clearly, as the pixels are added more peaks will appear but the background will also increase. The structure of these data allows the original images to be processed as a reference for the initial data quality and the combinations to be processed to assess the effect on the quality of superimposing the data.</p> <p><strong>Methods</strong></p> <p>The data were added as follows:</p> <ul> <li>each image was read, the pixel data to a flex array and the header to a string</li> <li>the pixel data in the flex arrays added to make the n-lattice image</li> <li>this array re-compressed using the CBF byte-offset compression, added to the existing header string and written to disk</li> <li>this procedure was followed for all images in a sweep</li> </ul> <p>Python code for these procedures is available on request from the authors.</p> <p> </p>
Data for "The effect of pattern overlap on the accuracy of high resolution electron backscatter diffraction measurements"
<p>Data for "The effect of pattern overlap on the accuracy of high resolution electron backscatter diffraction measurements"</p> <p>Vivian Tong1, Jun Jiang1, Angus J Wilkinson2, and T Ben Britton1<br /> 1. Department of Materials, Imperial College London, Prince Consort Road, London, SW7 2AZ, UK<br /> 2. Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK</p> <p>For more information please contact: b.britton@imperial.ac.uk (Ben Britton)</p> <p>--<br /> The zip contains three subfolders:<br /> Fig4 Interaction volume measurement<br /> Fig14 Error approaching gb<br /> Fig16 GrainBoundaryProbability</p> <p>--<br /> Further details:</p> <p>Fig4 Interaction volume measurement -</p> <p>Measurement and simulation data of EBSD inteaction volume</p> <p>Includes calculated model & EBSD patterns for measurement<br /> EBSD patterns are from Zircaloy-4 and scanned on a Bruker eFlashHR camera in high resolution mode (1600 x 1200) attached to a Zeiss Auriga-40 SEM. The sample was tilted to 70 degrees and the SEM image shows the tilt corrected scanned region.</p> <p><br /> Fig14 Error approaching gb -<br /> 15 patterns are included that were used to create many simulated grain boundary pairs. These were captured from the same sample as used in Fig4.<br /> The spreadsheet details results shown in Fig 4.</p> <p><br /> Fig 16 GrainBoundary Pobability -<br /> This describes results from the simple Voronoi tessalation model (virtual grain structure) and sampling with a fixed step size, similar to a real EBSD scan. Probabilities were calcualted for different interaction volume sizes and critical distances.</p> <p> </p>
Crystallization and X-ray diffraction studies of a complete bacterial fatty-acid synthase type I
<p>These are X-ray diffraction data from the publication<br> Enderle, M.E, McCarthy, A, Paithankar, K. S, and Grininger, M</p> <p>Crystallization and X-ray diffraction studies of a complete bacterial fatty-acid synthase type I.</p> <p>Acta Crystallogr F Struct Biol Commun. 2015 Nov;71(Pt 11):1401-7</p> <p>CC-BY-SA license</p> <p>MD5SUMS</p> <p>a774aabcd316b5b200ef5c08b109ba9a crystal-form-II_part-1.tar.lzma</p> <p>3596da75621648cc0ac5ee84b26deab0 crystal-form-II_part-2.tar.lzma</p> <p>8a5410ce3178c814d7a127491e68ca0a crystal-form-I_part-1.tar.lzma</p> <p>259614e1b2cfe089141fb7baa846af7e crystal-form-I_part-2.tar.lzma</p>
X-ray diffraction images for DPF3 tandem PHD fingers co-crystallized with an acetylated histone-derived peptide
<p>This submission includes a tar archive of bzipped diffraction images recorded with the ADSC Q315r detector at the Advanced Photon Source of Argonne National Laboratory, Structural Biology Center beam line 19-ID. Relevant meta data can be found in the headers of those diffraction images.</p> <p>Please find below the content of an input file XDS.INP for the program XDS (Kabsch, 2010), which may be used for data reduction. The "NAME_TEMPLATE_OF_DATA_FRAMES=" item inside XDS.INP may need to be edited to point to the location of the downloaded and untarred images.</p> <p>!!! Paste lines below in to a file named XDS.INP</p> <p>DETECTOR=ADSC MINIMUM_VALID_PIXEL_VALUE=1 OVERLOAD= 65000<br /> DIRECTION_OF_DETECTOR_X-AXIS= 1.0 0.0 0.0<br /> DIRECTION_OF_DETECTOR_Y-AXIS= 0.0 1.0 0.0<br /> TRUSTED_REGION=0.0 1.05<br /> MAXIMUM_NUMBER_OF_JOBS=10<br /> ORGX= 1582.82 ORGY= 1485.54<br /> DETECTOR_DISTANCE= 150<br /> ROTATION_AXIS= -1.0 0.0 0.0<br /> OSCILLATION_RANGE=1<br /> X-RAY_WAVELENGTH= 1.2821511<br /> INCIDENT_BEAM_DIRECTION=0.0 0.0 1.0<br /> FRACTION_OF_POLARIZATION=0.90<br /> POLARIZATION_PLANE_NORMAL= 0.0 1.0 0.0<br /> SPACE_GROUP_NUMBER=20<br /> UNIT_CELL_CONSTANTS= 100.030 121.697 56.554 90.000 90.000 90.000<br /> DATA_RANGE=1 180<br /> BACKGROUND_RANGE=1 6<br /> SPOT_RANGE=1 3<br /> SPOT_RANGE=31 33<br /> MAX_CELL_AXIS_ERROR=0.03<br /> MAX_CELL_ANGLE_ERROR=2.0<br /> TEST_RESOLUTION_RANGE=8.0 3.8<br /> MIN_RFL_Rmeas= 50<br /> MAX_FAC_Rmeas=2.0<br /> VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS= 6000 30000<br /> INCLUDE_RESOLUTION_RANGE=50.0 1.7<br /> FRIEDEL'S_LAW= FALSE<br /> STARTING_ANGLE= -100 STARTING_FRAME=1<br /> NAME_TEMPLATE_OF_DATA_FRAMES= ../x247398/t1.0???.img</p> <p>!!! End of XDS.INP</p> <p> </p> <p> </p>
Low dose, high multiplicity thermolysin X-ray diffraction data from Diamond Light Source beamline I03
<p>Low dose, high multiplicity X-ray diffraction data recorded from a thermolysin crystal prepared according to standard protocols as part of ongoing research. The data were recorded with low transmission to ensure minimal radiation damage, with the side-effect that the individual reflections are exceedingly weak even at low resolution, and the majority of background pixels have no counts.</p>
Diffraction images for crystals of the Roseobacter denitrificans nitric oxide reductase (PDB code 4XYD)
<p>X-ray diffraction images corresponding to the dataset from which pdb entry 4XYD was refined.</p> <p>Data was collected at the ESRF.</p> <p>The paper describing the structure is:</p> <p>Structure of the membrane-intrinsic nitric oxide reductase from Roseobacter denitrificans</p> <p>Allister Crow, Yuji Matsuda, Hiroyuki Arata, and Arthur Oubrie</p> <p>doi 10.1021/acs.biochem.6b00332</p> <p> </p>
High resolution X-ray diffraction images for yeast 5-aminolevulinic acid dehydratase complexed with levulinic acid.
<p>X-ray diffraction images collected at DESY Hamburg in June 1998 using beamline BW7B. </p>
X-ray diffraction images for endothiapepsin co-crystallised with inhibitor H189 to 0.94 Angstrom resolution.
<p>X-ray diffraction images collected on 23rd May 2000 at the BW7B beamline of DESY (Hamburg). </p>
Single crystal X-ray diffraction data for Hoch_3836 (1-98)
<p>Single crystal X-ray diffraction data for Hoch_3836 (1-987) related to PDBID: 5N5F</p> <p>Data collected at Diamond Light Source, UK.</p>
Single crystal X-ray diffraction data for PFC_05175 (1-99)
<p>Single crystal X-ray diffraction data for PFC_05175 (1-99) related to PDBID: 5N5E</p> <p>Data collected at Diamond Light Source, UK</p>
New leads for fragment based design of Re/Tc radiopharmaceutical agents: Raw Diffraction Images
<p>Multiple coordination possibilities of <em>fac</em>-[Re(CO)<sub>3</sub>]<sup>+</sup> to a protein, were found bound to the Asp, Glu, Arg and His amino acid residues as well as to the C-terminal carboxylate in the vicinity of Leu and Pro and are described in the publication titled " <em>New leads for fragment based design of Re/Tc radiopharmaceutical agents</em>" written by Brink & Helliwell, <em>IUCrJ</em>, 2017</p> <p>The raw diffraction images for the DLS and Cu Kalpha data sets are made available at the Zenodo research data archive, as specified in the publication.</p>
Data for "Using transmission Kikuchi diffraction to characterise alpha variants in an alpha+beta titanium alloy"
<p>This zipped folder contains data for "Using transmission Kikuchi diffraction to characterise alpha variants in an alpha+beta titanium alloy" published in Journal of Microscopy.</p> <p>The zipped folder contains:<br> - Phase map, where green regions are indexed as alpha Ti and red regions are indexed as beta Ti.<br> - IPF orientation maps along the X, Y and Z directions (with both phases combined).<br> - IPF colour keys for the alpha and beta phases.<br> - FSD micrographs at lower and higher magnification (not resized: one pixel per acquisition data point).<br> - TKD_Trial.ctf - text file describing orientations according to Bruker software conventions [1], as-exported from Bruker Esprit 2.1.<br> - TKD_BOR_MTEXplotter.m, an MTEX plotting tool which will plot orientations for this dataset (using MTEX version 4.3.2 installed on MATLAB 9.2 (R2017a)).</p> <p>[1] T.B. Britton, J. Jiang, Y. Guo, A. Vilalta-Clemente, D. Wallis, L.N. Hansen, A. Winkelmann, A.J. Wilkinson, Tutorial: Crystal orientations and EBSD — Or which way is up?, Materials Characterization, Volume 117, July 2016, Pages 113-126, ISSN 1044-5803, http://dx.doi.org/10.1016/j.matchar.2016.04.008.<br> (http://www.sciencedirect.com/science/article/pii/S1044580316300924)</p>
Beta-Lactamase X-ray diffraction data recorded at Diamond Light Source I04 as part of commissioning & development
<p>X-ray diffraction data from crystals of beta-lactamase recorded during commissioning. The data were recorded in two omega scans of 3600 images @ 0.1 degrees / frame with different kappa and phi settings on a mini kappa device, with a Dectris PILATUS2 6M detector, at a wavelength of 1.239850A (10keV) for remote-SAD on the native Zn site.</p> <p> </p> <p>Data uploaded for education and tutorial purposes as a good quality example set using multi-axis geometry. </p> <p> </p> <p>For convenience the data are compressed with gzip and combined into one tar file for each sweep.</p>
Combining X-ray Diffraction and X-ray Absorption Spectroscopy to Unveil Zn Local Environment in Zn-Doped ZrO2 Catalysts
<p>K-space EXAFS spectra; additional PXRD results; EXAFS fitting for reference t-ZrO2; fwhm analysis of first derivative of the Zr K-edge XANES main edge; EXAFS fitting for reference h-ZnO; test Zr K-edge EXAFS fitting of ZrZn-5 using a c-ZrO2 model; additional details on input structures employed in Zn K-edge EXAFS fitting; additional details on cluster size evaluation; additional details on <i>in situ</i> XAS data during activation in H2 and related EXAFS analysis using the Einstein model; <i>in situ</i> XAS data under reaction conditions (CO2/H2, 300 °C, 15 bar) </p>
Dataset for "Mix and measure - combining in situ X-ray powder diffraction and microtomography for accurate hydrating cement studies" paper
<p>Dataset for paper (doi: <a title="Persistent link using digital object identifier" href="https://doi.org/10.1016/j.cemconres.2023.107370" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.cemconres.2023.107370</a>) with the abstract: "It is reported an innovative methodology based on in situ MoKa1 laboratory X-ray powder diffraction (LXRPD) and microtomography (μCT) avoiding any sample conditioning. The pastes are injected in 2.0 mm capillaries and the extremes are just sealed. The measurements take place in the same region of the hydrating paste. Thick capillaries are key to avoiding self-desiccation, which dictates the need of high-energy X-ray radiation for the diffraction study. This approach has been tested with a PC 42.5 R paste having w/c=0.50. μCT data were collected at 12 hours and 1, 3, 7 and 79 days. LXRPD data were acquired at 1, 3, 7 and 77 days. In this proof-of-principle research, the same paste was also cured ex situ. Portlandite contents obtained by thermal analysis, ex situ powder diffraction, in situ mass balance calculation and in situ powder diffraction were 13.8, 13.1, 13.1 and 12.5 wt%, respectively. From the μCT study, the grey value histogram evolution with time showed a crossing point which allowed us to distinguish (appearing) hydrated products from (dissolving) unhydrated cement particles. Segmentations were carried out by global thresholding and the random forest approach (one type of supervised Machine Learning). The comparison of the segmented results for the unhydrated cement fraction and the Rietveld quantitative phase analysis outputs gave an agreement of 2%. The potential of this methodology to deal with more complex binders is also presented."</p>
Raw Data and Codes for the Article "Ultrafast and persistent photoinduced phase transition at room temperature monitored by streaming powder diffraction"
<p>Dataset for the article "Ultrafast and persistent photoinduced phase transition at room temperature monitored by streaming powder diffraction", containing:</p><ul><li>The data and the codes used to generate the figures</li><li>The raw data used for the study, and the codes to analyze it, from raw diffraction images to refinement parameters</li></ul>
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