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 | SLS BEAMLINE X10SA The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SLS Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X10SA 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 | 2021-09-15 The date of data collection. |
Detector _diffrn_detector.type | PSI PILATUS 6M The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.99997 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 | XSCALE (Wolfgang Kabsch) The classification of the program according to its |
Phasing _software.classification | PHASER The classification of the program according to its |
Refinement _software.classification | PHENIX (dev_4357; Paul D. Adams; PDAdams@lbl.gov) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 50.071 Unit-cell length a corresponding to the structure reported in 90.066 Unit-cell length b corresponding to the structure reported in 53.788 Unit-cell length c corresponding to the structure reported in 90.00 Unit-cell angle alpha of the reported structure in degrees. 102.46 Unit-cell angle beta of the reported structure in degrees. 90.00 Unit-cell angle gamma of the reported structure in degrees. |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.99997 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall | InnerShell | OuterShell |
---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.890 The largest value in angstroms for the interplanar spacings | 48.890 The highest value in angstroms for the interplanar spacings | 1.610 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.570 The smallest value in angstroms for the interplanar spacings | 7.030 The smallest value in angstroms for the interplanar spacings | 1.570 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.089 The R value for merging intensities satisfying the observed | 0.029 The value of Rmerge(I) for reflections classified as 'observed' | 3.741 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.096 The redundancy-independent merging R factor value Rrim, | 0.032 The redundancy-independent merging R factor value Rrim, | 4.025 The redundancy-independent merging R factor value Rrim, |
Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 447065 Total number of measured reflections. | 5149 The number of reflections classified as 'observed' | 33667 The number of reflections classified as 'observed' |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 63541 The number of reflections in the REFLN list (not the DIFFRN_REFLN | 762 The total number of measured reflections classified as 'observed' | 4628 The total number of measured reflections classified as 'observed' |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.47 The mean of the ratio of the intensities to their | 46.35 The ratio of the mean of the intensities of the reflections | 0.47 The ratio of the mean of the intensities of the reflections |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.2 The percentage of geometrically possible reflections represented | 99.2 The percentage of geometrically possible reflections represented | 96.8 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.0 Overall redundancy for this data set. | 6.8 Redundancy for the current shell. | 7.3 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 | 0.216 The Pearson's correlation coefficient expressed as a decimal value |
Refinement | |
---|---|
PDB entry ID _entry.id | 7GQS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-10-19 |