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29 results for “Diamond Light Source”
Small example Eiger 2X 16M data set from Diamond Light Source I04 revised for HDRMX Gold Standard Discussion
<p>Revised useful small (488 frame) Eiger data set recorded during routine testing, useful for software testing as it is small. Data recorded is from a thaumatin crystal by Graeme Winter, The original dataset is <a href="https://zenodo.org/record/3385862">https://zenodo.org/record/3385862</a> which contains two Eiger MX datasets, Therm_6_1 and Them_6_2, each with a data file and two versions each of the metadata -- a "..._master.h5" file and a "....nxs" file. The former are the usual Eiger metadata files using exposed external links to connect the metadata to the date, and the latter are HDF5-1.10 VDS files. This revision has the same data as the original Therm_6_2 data, but now includes with the "master.h5" file a "..._master_rev.h5" file and with the ".nxs" file a "..._rev.nxs" VDS file.</p> <p>The purpose to the changes in the "..._rev" files is to provide a supporting example for the HDRMX discusssion of a new proposed Eiger "gold standard" to improve the ability to process Eiger MX data collected at one facility at other facilties, by ensuring that sufficient metadata is stored with all datasets.</p> <p>The changes were made by the following script</p> <pre>cp Therm_6_2.nxs Therm_6_2_rev.nxs cp Therm_6_2_master.h5 Therm_6_2_master_rev.h5 export LD_LIBRARY_PATH=$HOME/lib export HDF5_PLUGIN_PATH=$HOME/lib export PATH=$HOME/bin:$PATH h5copy -i Therm_6_2_rev.nxs -o Therm_6_2_master_rev.h5 -s /entry/instrument/name -d /entry/instrument/name -f ref h5copy -i Therm_6_2_rev.nxs -o Therm_6_2_master_rev.h5 -s /entry/instrument/source -d /entry/source -f ref h5copy -i Therm_6_2_rev.nxs -o Therm_6_2_rev.nxs -s /entry/instrument/source -d /entry/source -f ref export end_time=`h5dump -d "/entry/end_time" Therm_6_2_master.h5 | grep ":" | sed 's/^.........//'|sed 's/.\$//'` echo "end_time: $end_time" python << 'EOL' import h5py import numpy as np import os end_time=os.environ['end_time'] fvds = h5py.File('Therm_6_2_rev.nxs','r+') fmaster = h5py.File('Therm_6_2_master_rev.h5','r+') fvds_keys=fvds.keys() fmaster_keys=fmaster.keys() fvds_entry=fvds['entry'] fmaster_entry=fmaster['entry'] fvds_entry_keys=fvds_entry.keys() fmaster_entry_keys=fmaster_entry.keys() fvds_entry_instrument=fvds['entry']['instrument'] fmaster_entry_instrument=fmaster['entry']['instrument'] fvds_entry_instrument_keys=fvds_entry_instrument.keys() fmaster_entry_instrument_keys=fmaster_entry_instrument.keys() fvds_entry_instrument_name=(fvds['entry']['instrument']['name']) fmaster_entry_instrument_name=(fmaster['entry']['instrument']['name']) fvds_entry_instrument_short_name=fvds_entry_instrument.attrs['short_name'] fmaster_entry_instrument_short_name=fmaster_entry_instrument.attrs['short_name'] zero_offset=fmaster_entry_instrument['detector']['module']['fast_pixel_direction'].attrs['offset'] fmaster_det_z=fmaster_entry_instrument['transformations']['det_z'] fvds_det_z=fvds_entry_instrument['transformations']['det_z'] print('fvds_keys: ',fvds_keys) print('fmaster_keys: ',fmaster_keys) print('fvds_entry_keys: ',fvds_entry_keys) print('fmaster_entry_keys: ',fmaster_entry_keys) print('fvds_entry_instrument_keys: ',fvds_entry_instrument_keys) print('fmaster_entry_instrument_keys: ',fmaster_entry_instrument_keys) print('fvds_entry_instrument_name: ',fvds_entry_instrument_name) print('fmaster_entry_instrument_name: ',fmaster_entry_instrument_name) print('fvds_entry_instrument_short_name: ',fvds_entry_instrument_short_name) print('fmaster_entry_instrument_short_name: ',fmaster_entry_instrument_short_name) print('fmaster_entry_instrument_detector_module_fast_pixel_direction_offset: ',zero_offset) print('fmaster_entry_instrument_detector_detector_z_det_z: ',fmaster_det_z) print('fmaster_entry_end_time: ',end_time) fmaster.attrs.modify('file_time',np.string_(end_time)) fmaster.attrs.modify('file_name',np.string_('Therm_6_2_master_rev.h5')) fmaster.attrs.modify('HDF5_Version',np.string_('hdf5-1.8.18')) fvds.attrs.modify('file_time',np.string_(end_time)) fvds.attrs.modify('file_name',np.string_('Therm_6_2_master_rev.h5')) fvds.attrs.modify('HDF5_Version',np.string_('hdf5-1.10.5')) fvds_entry_instrument_name.attrs.modify('short_name',np.string_(fvds_entry_instrument.attrs['short_name'])) fmaster_entry_instrument_name.attrs.modify('short_name',np.string_(fmaster_entry_instrument.attrs['short_name'])) fmaster_entry_instrument['attenuator']['attenuator_transmission'].attrs.modify('units',np.string_("")) fmaster_entry_instrument['detector']['count_time'].attrs.modify('units',np.string_("s")) fvds_entry_instrument_name.attrs.modify('short_name',np.string_(fvds_entry_instrument.attrs['short_name'])) fvds_entry_instrument['attenuator']['attenuator_transmission'].attrs.modify('units',np.string_("")) fvds_entry_instrument['detector']['count_time'].attrs.modify('units',np.string_("s")) fmaster_det_z.attrs.modify('offset',zero_offset) fvds_det_z.attrs.modify('offset',zero_offset) fmaster_entry['sample']['transformations']['phi'].attrs.modify('offset',zero_offset) fmaster_entry['sample']['transformations']['chi'].attrs.modify('offset',zero_offset) fmaster_entry['sample']['transformations']['sam_x'].attrs.modify('offset',zero_offset) fmaster_entry['sample']['transformations']['sam_y'].attrs.modify('offset',zero_offset) fmaster_entry['sample']['transformations']['sam_z'].attrs.modify('offset',zero_offset) fmaster_entry['sample']['transformations']['omega'].attrs.modify('offset',zero_offset) fvds_entry['sample']['transformations']['phi'].attrs.modify('offset',zero_offset) fvds_entry['sample']['transformations']['chi'].attrs.modify('offset',zero_offset) fvds_entry['sample']['transformations']['sam_x'].attrs.modify('offset',zero_offset) fvds_entry['sample']['transformations']['sam_y'].attrs.modify('offset',zero_offset) fvds_entry['sample']['transformations']['sam_z'].attrs.modify('offset',zero_offset) fvds_entry['sample']['transformations']['omega'].attrs.modify('offset',zero_offset) print(fmaster['entry']['instrument']['name'].attrs['short_name']) print(fmaster['entry']['instrument']['name'].attrs['short_name'].shape) print(fmaster['entry']['instrument']['name'].attrs['short_name'].dtype) del fvds_entry_instrument.attrs['short_name'] del fmaster_entry_instrument.attrs['short_name'] del fmaster_entry_instrument['source'] fvds.close() fmaster.close() quit() EOL $HOME/bin/nxvalidate -a NXmx -l /home/yaya/hdrmx_rev_29Sep19/hdrmx/definitions Therm_6_2_master_rev.h5 $HOME/bin/nxvalidate -a NXmx -l /home/yaya/hdrmx_rev_29Sep19/hdrmx/definitions Therm_6_2_rev.nxs </pre> <p>The revised cnxvalidate and definitions are available on github</p> <p><a href="https://github.com/HDRMX/cnxvalidate.git">https://github.com/HDRMX/cnxvalidate.git</a></p> <p><a href="https://github.com/HDRMX/definitions.git">https://github.com/HDRMX/definitions.git</a></p> <p> </p> <p> </p>
Cubic insulin data set collected from multiple lattices on i03 at Diamond Light Source
<p>Dataset collected as part of routine commissioning work, found to have more than one crystal present at the point where data were collected, allowing multiple lattices to be processed. </p> <p> </p> <p>While three lattices are present one is substantially weaker than the other two.</p> <p> </p> <p>Uploading to enable methods development and also to use for tutorials on how to use dials software.</p> <p> </p> <p>Processing data with the usual dials scripts (which will point to this deposition) result in statistics shown below. Tutorial to be uploaded to https://github.com/graeme-winter/dials_tutorials when available.</p> <p> </p> <p><code> -------------Summary of merging statistics-------------- </code></p> <p><code> Suggested Low High Overall</code><br><code>High resolution limit 1.51 4.10 1.51 1.48</code><br><code>Low resolution limit 54.89 54.93 1.54 54.89</code><br><code>Completeness 98.9 100.0 83.7 95.3</code><br><code>Multiplicity 54.7 78.1 4.6 53.5</code><br><code>I/sigma 18.9 89.2 0.3 18.4</code><br><code>Rmerge(I) 0.139 0.060 1.423 0.139</code><br><code>Rmerge(I+/-) 0.138 0.060 1.316 0.138</code><br><code>Rmeas(I) 0.140 0.061 1.590 0.140</code><br><code>Rmeas(I+/-) 0.140 0.060 1.609 0.140</code><br><code>Rpim(I) 0.016 0.007 0.683 0.016</code><br><code>Rpim(I+/-) 0.023 0.009 0.894 0.023</code><br><code>CC half 1.000 1.000 0.271 1.000</code><br><code>Anomalous completeness 97.8 100.0 67.8 92.3</code><br><code>Anomalous multiplicity 28.7 43.6 2.6 28.3</code><br><code>Anomalous correlation 0.038 0.276 -0.050 0.049</code><br><code>Anomalous slope 0.667 </code><br><code>dF/F 0.060 </code><br><code>dI/s(dI) 0.629 </code><br><code>Total observations 669615 52255 2342 670277</code><br><code>Total unique 12231 669 507 12529</code></p>
A large crystallographic dataset (3600 degrees) from insulin using an Eiger 2 XE 9M on I04-1 at Diamond Light Source Ltd
<p>3600 degree X-ray diffraction data set from cubic insulin taken on Diamond Beamline i04-1 with the Eiger 2 XE 9M detector at 500 Hz, for use by method developers to improve and streamline the analysis of large crystallographic datasets.</p>
Diamond Light Source Visit NT23252 Dataset
<p>Tomography dataset for work carried out with the support of the Diamond Light Source, instrument I12 (proposal NT23252).</p> <p>Contains</p> <p>-- Data</p> <p>86250.nxs</p> <p>pco1-86250.hdf</p> <p>-- Savu Config</p> <p>system_parameters.yml</p> <p>tomo_86250_pipeline_cpu.nxs</p>
Diamond Light Source data mm21716
<p>Diamond Light Source data mm21716 linked to Quadrupolar X-ray Magnetic Circular Dichroism using Superchiral X-rays</p>
Crystal Structures of SARS-CoV-2 main protease with screening fragments and COVID Moonshot compounds from the XChem facility at Diamond Light Source
<p>Bulk repositiory of structures of SARS-CoV-2 main protease in complex with fragment molecules from inital XChem screen and designed COVID Moonshot inhibtor compounds. Each structure has a PDB ID, coordinate file, structure factor file, ligand restraint (cif) and PANDDA event maps (as appropriate).</p><p>2023-10-26 - updated to include <strong>all </strong>initial fragment screening hits alongside follow up compounds</p>
Reprocessed / rebinned to 0.5 degree images: Beta-Lactamase X-ray diffraction data recorded at Diamond Light Source I04 as part of commissioning & development
<p>Derived from https://zenodo.org/record/841060; made more compact (though no longer "raw" data) for use in tutorials</p>
Data from crystal of Leucine-Rich Repeat Protein from Leptospira interrogans recorded during routine commissioning on Diamond Light Source beamline I04
<p>Samples as part of ongoing research / collaboration; for more details see https://www.ncbi.nlm.nih.gov/pubmed/26057675</p>
Four sweep cubic insulin data set recorded using dose mode (1MGy / scan) on Diamond Light Source beamline i04
<p>Four sweep cubic insulin data set recorded on Diamond Light Source beamline i04 as part of routine testing. Data were collected with four full 360° scans / 0.1° / image to give a total of 1MGy / scan i.e. "carefully" to avoid problems of obvious radiation damage. The beam size was adjusted to be about the same as the crystal, spreading the dose uniformly across the sample. </p> <p> </p> <p>Processing using my "<a href="https://github.com/graeme-winter/dials_tutorials/blob/main/se-thaumatin/tldr.md">standard DIALS script</a>" gives nice data to 1.2Å:</p> <pre><code> Overall Low High High resolution limit 1.20 3.26 1.20 Low resolution limit 55.07 55.13 1.22 Completeness 100.0 100.0 100.0 Multiplicity 150.2 155.4 76.0 I/sigma 40.8 295.5 0.4 Rmerge(I) 0.075 0.027 7.170 Rmerge(I+/-) 0.075 0.026 7.127 Rmeas(I) 0.076 0.027 7.218 Rmeas(I+/-) 0.075 0.027 7.220 Rpim(I) 0.006 0.002 0.815 Rpim(I+/-) 0.008 0.003 1.140 CC half 1.000 1.000 0.335 Anomalous completeness 100.0 100.0 100.0 Anomalous multiplicity 77.7 84.8 38.9 Anomalous correlation 0.499 0.680 -0.005 Anomalous slope 0.626 dF/F 0.031 dI/s(dI) 0.761 Total observations 3709553 203869 91461 Total unique 24699 1312 1204</code></pre> <p>Data shared to allow use in tutorials etc. as well as a reference for future data handling questions.</p> <p> </p>
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