Experiment | |
---|---|
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 | NSRRC BEAMLINE BL15A1 The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSRRC Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL15A1 Synchrotron beamline. |
Temperature [K] _diffrn.ambient_temp | 100 The mean temperature in kelvins at which the intensities were |
Detector technology _diffrn_detector.detector | CCD The general class of the radiation detector. |
Collection date _diffrn_detector.pdbx_collection_date | 2016-11-20 The date of data collection. |
Detector _diffrn_detector.type | RAYONIX MX300HE The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0000 Comma separated list of wavelengths or wavelength range. |
Software | |
Data reduction _software.classification | HKL-2000 The classification of the program according to its |
Data scaling _software.classification | SCALEPACK The classification of the program according to its |
Phasing _software.classification | PHASER The classification of the program according to its |
Refinement _software.classification | PHENIX (1.8.2_1309) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 48.137 Unit-cell length a corresponding to the structure reported in 94.133 Unit-cell length b corresponding to the structure reported in 111.415 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 | 1.00000 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall | InnerShell | OuterShell |
---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 The largest value in angstroms for the interplanar spacings | 30.000 The highest value in angstroms for the interplanar spacings | 2.030 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 The smallest value in angstroms for the interplanar spacings | 5.420 The smallest value in angstroms for the interplanar spacings | 2.000 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.156 The R value for merging intensities satisfying the observed | 0.050 The value of Rmerge(I) for reflections classified as 'observed' | 0.848 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.052 The redundancy-independent merging R factor value Rrim, | 0.901 The redundancy-independent merging R factor value Rrim, |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.014 The precision-indicating merging R factor value Rpim, | 0.298 The precision-indicating merging R factor value Rpim, |
Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 35035 The number of reflections in the REFLN list (not the DIFFRN_REFLN | 1916 The total number of measured reflections classified as 'observed' | 1715 The total number of measured reflections classified as 'observed' |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 4.70 The mean of the ratio of the intensities to their | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 The percentage of geometrically possible reflections represented | 100.0 The percentage of geometrically possible reflections represented | 99.9 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.3 Overall redundancy for this data set. | 13.0 Redundancy for the current shell. | 8.7 Redundancy for the current shell. |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.863 The Pearson's correlation coefficient expressed as a decimal value | 0.999 The Pearson's correlation coefficient expressed as a decimal value | 0.863 The Pearson's correlation coefficient expressed as a decimal value |
Refinement | |
---|---|
PDB entry ID _entry.id | 8JML |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-06-05 |