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 | SSRF BEAMLINE BL18U1 The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL18U1 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 | 2020-02-23 The date of data collection. |
Detector _diffrn_detector.type | DECTRIS PILATUS3 S 6M The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9793 Comma separated list of wavelengths or wavelength range. |
Software | |
Data reduction _software.classification | HKL-3000 The classification of the program according to its |
Data scaling _software.classification | HKL-3000 The classification of the program according to its |
Phasing _software.classification | PHASER (2.7.17) The classification of the program according to its |
Refinement _software.classification | PHENIX (1.17.1) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 63.957 Unit-cell length a corresponding to the structure reported in 67.942 Unit-cell length b corresponding to the structure reported in 95.046 Unit-cell length c corresponding to the structure reported in 74.09 Unit-cell angle alpha of the reported structure in degrees. 78.27 Unit-cell angle beta of the reported structure in degrees. 66.10 Unit-cell angle gamma of the reported structure in degrees. |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97930 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 | 50.000 The largest value in angstroms for the interplanar spacings | 50.000 The highest value in angstroms for the interplanar spacings | 2.240 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.198 The smallest value in angstroms for the interplanar spacings | 5.970 The smallest value in angstroms for the interplanar spacings | 2.200 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.092 The R value for merging intensities satisfying the observed | 0.042 The value of Rmerge(I) for reflections classified as 'observed' | 0.482 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.109 The redundancy-independent merging R factor value Rrim, | 0.050 The redundancy-independent merging R factor value Rrim, | 0.579 The redundancy-independent merging R factor value Rrim, |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.058 The precision-indicating merging R factor value Rpim, | 0.027 The precision-indicating merging R factor value Rpim, | 0.315 The precision-indicating merging R factor value Rpim, |
Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 69156 The number of reflections in the REFLN list (not the DIFFRN_REFLN | 3485 The total number of measured reflections classified as 'observed' | 3277 The total number of measured reflections classified as 'observed' |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 4.90 The mean of the ratio of the intensities to their | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.8 The percentage of geometrically possible reflections represented | 98.6 The percentage of geometrically possible reflections represented | 93.5 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 Overall redundancy for this data set. | 3.4 Redundancy for the current shell. | 3.0 Redundancy for the current shell. |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.996 The Pearson's correlation coefficient expressed as a decimal value | 0.839 The Pearson's correlation coefficient expressed as a decimal value |
Refinement | |
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PDB entry ID _entry.id | 6M2N |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-02-28 |