Experiment | |
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Method _exptl.method | X-RAY DIFFRACTION The method used in the experiment. |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH SINGLE WAVELENGTH, LAUE, or MAD. |
Source type _diffrn_source.source | SYNCHROTRON The general class of the radiation source. |
Source details _diffrn_source.type | DIAMOND BEAMLINE I04-1 The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 Synchrotron beamline. |
Temperature [K] _diffrn.ambient_temp | 100 The mean temperature in kelvins at which the intensities were |
Detector technology _diffrn_detector.detector | PIXEL The general class of the radiation detector. |
Collection date _diffrn_detector.pdbx_collection_date | 2018-01-29 The date of data collection. |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.91587 Comma separated list of wavelengths or wavelength range. |
Software | |
Data reduction _software.classification | XDS The classification of the program according to its |
Data scaling _software.classification | Aimless (0.5.32; 29/03/17; Phil Evans) The classification of the program according to its |
Phasing _software.classification | REFMAC The classification of the program according to its |
Refinement _software.classification | REFMAC (5.8.0189; Garib N. Murshudov; garib@ysbl.york.ac.uk) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 4 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 97.46 Unit-cell length a corresponding to the structure reported in 97.46 Unit-cell length b corresponding to the structure reported in 80.52 Unit-cell length c corresponding to the structure reported in 90.0 Unit-cell angle alpha of the reported structure in degrees. 90.0 Unit-cell angle beta of the reported structure in degrees. 90.0 Unit-cell angle gamma of the reported structure in degrees. |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91587 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall | InnerShell | OuterShell |
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Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 40.260 The largest value in angstroms for the interplanar spacings | 40.260 The highest value in angstroms for the interplanar spacings | 1.360 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.330 The smallest value in angstroms for the interplanar spacings | 5.950 The smallest value in angstroms for the interplanar spacings | 1.330 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.045 The R value for merging intensities satisfying the observed | 0.027 The value of Rmerge(I) for reflections classified as 'observed' | 0.658 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.050 The redundancy-independent merging R factor value Rrim, | 0.029 The redundancy-independent merging R factor value Rrim, | 0.860 The redundancy-independent merging R factor value Rrim, |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.020 The precision-indicating merging R factor value Rpim, | 0.012 The precision-indicating merging R factor value Rpim, | 0.545 The precision-indicating merging R factor value Rpim, |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 437308 Total number of measured reflections. | 6261 The total number of reflections measured for this | 9629 The total number of reflections measured for this |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 84167 The number of reflections in the REFLN list (not the DIFFRN_REFLN | 1008 The total number of measured reflections which are symmetry- | 5114 The total number of measured reflections which are symmetry- |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 17.10 The mean of the ratio of the intensities to their | 55.80 The mean of the ratio of the intensities to their | 1.10 The mean of the ratio of the intensities to their |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.7 The percentage of geometrically possible reflections represented | 99.7 The percentage of geometrically possible reflections represented | 81.4 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.2 Overall redundancy for this data set. | 6.2 Redundancy for the current shell. | 1.9 Redundancy for the current shell. |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 The Pearson's correlation coefficient expressed as a decimal value | 0.999 The Pearson's correlation coefficient expressed as a decimal value | 0.543 The Pearson's correlation coefficient expressed as a decimal value |
Refinement | |
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PDB entry ID _entry.id | 5QIH |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-05-22 |