| 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 | 2019-07-07 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97962 |
| Software | |
Data reduction _software.classification | xia2 (0.5.898) |
Data scaling _software.classification | DIALS (1.14.8) |
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 #1 _software.classification | PHENIX (1.19.1) |
Refinement #2 _software.classification | REFMAC (5.5) |
| 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} | 130.454 38.175 42.751 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97962 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.480 | 43.510 | 1.230 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.210 | 3.280 | 1.210 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.132 | - | 4.204 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.138 | 0.061 | 4.898 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.039 | 0.018 | 1.500 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 66301 | 3617 | 3260 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.00 | 31.30 | 1.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 100.0 | 99.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.2 | 11.5 | 10.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | - | 0.421 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7Q5X |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-11-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 42.8 - 1.210 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1570 / 0.1759 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3HQR |