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10 results for “EIGER”
Example data set from Diamond Light Source VMXi beamline (Eiger 4M data, NeXus format)
<p>Data set recorded from Thermolysin crystal record <em>in situ</em> with Eiger 4M detector, to demonstrate file format used for this instrument at Diamond Light Source. Processing results using xia2 / DIALS:</p> <p> </p> <pre>For AUTOMATIC/DEFAULT/SAD Overall Low High High resolution limit 1.97 5.35 1.97 Low resolution limit 46.86 46.87 2.01 Completeness 59.8 73.2 6.0 Multiplicity 5.8 8.0 1.1 I/sigma 13.6 24.4 1.8 Rmerge(I) 0.072 0.050 0.308 Rmerge(I+/-) 0.067 0.048 0.000 Rmeas(I) 0.078 0.054 0.436 Rmeas(I+/-) 0.076 0.054 0.000 Rpim(I) 0.028 0.018 0.308 Rpim(I+/-) 0.035 0.023 0.000 CC half 0.997 0.998 0.450 Wilson B factor 13.401 Anomalous completeness 51.3 78.8 0.8 Anomalous multiplicity 3.3 4.8 1.0 Anomalous correlation 0.039 -0.006 0.000 Anomalous slope 0.987 dF/F 0.103 dI/s(dI) 1.086 Total observations 85069 8229 82 Total unique 14747 1031 73 Assuming spacegroup: P 6 2 2 Other likely alternatives are: P 61 2 2 P 65 2 2 P 62 2 2 P 64 2 2 P 63 2 2 Unit cell (with estimated std devs): 93.7184(3) 93.7184(3) 130.864(2) 90.0 90.0 120.0 </pre> <p> </p>
Example Eiger data with 6 virtual data sets dereferencing images
<p>Standard Eiger data set from Diamond Light Source I04, consisting of 180° of rotation data from a cubic insulin crystal, with 6 virtual data sets each corresponding to 30° of data, to illustrate how multi-trigger Eiger data sets could be structured efficiently. </p> <p> </p> <p>Virtual data sets made with </p> <p> </p> <p><a href="https://github.com/graeme-winter/NXmxtools/blob/master/vdsmaker.py">https://github.com/graeme-winter/NXmxtools/blob/master/vdsmaker.py</a></p> <p> </p> <p>Key feature is that the underlying data type (UINT16) corresponds to the virtual data set type. </p> <p> </p> <p>This will require HDF5 1.10 series to read. </p> <p> </p> <p>Files:</p> <p>insu_d200_1.nxs - NXmx formatted data with internal VDS</p> <p>insu_d200_1_000001.h5 - real data 1/2</p> <p>insu_d200_1_000002.h5 - real data 2/2</p> <p>insu_d200_1_1.nxs - VDS subset of data 1/6</p> <p>...</p> <p>insu_d200_1_6.nxs - VDS subset of data 1/6</p> <p>insu_d200_1_master.h5 - DECTRIS style master file</p> <p>insu_d200_1_meta.h5 - metadata</p> <p>insu_d200_1_meta_pack.h5 - repacked metadata (not used)</p>
Electron crystallography with the EIGER detector
<p>Electron diffraction data as part of the publiation https://doi.org/10.1107/S2052252518000945https://doi.org/10.1107/S2052252518000945; Data set with 25keV Threshold. For experimental details see XDS.INP file.</p>
Electron crystallography with the EIGER detector
<p>Electron diffraction data as part of the publiation https://doi.org/10.1107/S2052252518000945https://doi.org/10.1107/S2052252518000945; Data set with 60keV Threshold. For experimental details see XDS.INP file.</p>
Transthyretin Eiger 9M X-ray diffraction dataset
<p>Transthyretin X-ray diffraction dataset collected during commissioning of Eiger 9M detector on Proxima2A beamline, Synchrotron SOLEIL, France.</p>
Eiger HDF5 protein crystal diffraction images of TTR-Pt
<p>These data will be used during the Pasteur Course 3rd Integrative Structural Biology 2018 MX tutorials.</p> <p>The sequence of the protein is (127 amino acids, MW 13.76 kDa):</p> <p>> TTR<br> GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT<br> TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYST<br> TAVVTNPKE</p> <p> </p> <p>There are 5 main platinum sites.</p>
Example treatment of dynamic shadows in Eiger data set
<p>Following discussion in </p> <p> </p> <p>https://github.com/HDRMX/NXmx/wiki/Treatment-of-(Dynamic)-Shadows-in-Eiger-Data-Sets</p> <p> </p> <p>example Eiger data set with shadow mask added under /entry/shadow/dynamic_mask - uploading for discussion purposes only, data set may be revised in future. Clearly any and all are welcome to look at / inspect the files and provide commentary. </p> <p> </p> <p>N.B. the shadow model has not been optimised. </p>
Small example Eiger 2X 16M data set from Diamond Light Source I04
<p>Useful small (488 frame) Eiger data set recorded during routine testing, useful for software testing as it is small. Data recorded from a thaumatin crystal (unfortunate naming on my part) </p> <p> </p> <p>Revision includes screening images, and addition of name dataset in /entry/instrument</p> <p> </p> <pre>> h5dump -d /entry/instrument/name Therm_6_2.nxs HDF5 "Therm_6_2.nxs" { DATASET "/entry/instrument/name" { DATATYPE H5T_STRING { STRSIZE H5T_VARIABLE; STRPAD H5T_STR_NULLTERM; CSET H5T_CSET_ASCII; CTYPE H5T_C_S1; } DATASPACE SCALAR DATA { (0): "Macromolecular Crystallography I04" } } } </pre>
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>
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>
ScienceDex guides
Understand access before you commit
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