| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | DIAMOND BEAMLINE I24 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I24 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-02-09 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.96861 |
| Software | |
Data reduction _software.classification | xia2 (0.5.769) |
Data scaling _software.classification | DIALS (1.12.5) |
Phasing _software.classification | PHASER (2.8.2) |
Model building #1 _software.classification | Coot (0.9.6) |
Model building #2 _software.classification | MolProbity (4.5.1) |
Refinement _software.classification | PHENIX (1.19.1_4122) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 130.914 38.322 42.880 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96861 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.640 | 43.670 | 1.190 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.170 | 3.170 | 1.170 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.147 | - | 3.871 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.150 | 0.070 | 4.269 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.030 | 0.014 | 1.046 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 73796 | 4004 | 3540 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.10 | 37.30 | 1.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 100.0 | 97.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 23.9 | 23.6 | 15.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | - | 0.390 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7Q5V |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-11-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 42.9 - 1.170 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1570 / 0.1792 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3HQR |