| 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 | ALS BEAMLINE 5.0.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 5.0.1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-02-20 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9774 |
| Software | |
Data scaling _software.classification | HKL-2000 (720) |
Phasing _software.classification | PHASER (2.8.1) |
Refinement _software.classification | PHENIX (1.13) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 57.202 57.202 56.027 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97740 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.540 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.450 | 5.280 | 2.450 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.067 | 0.054 | 0.391 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.070 | 0.056 | 0.410 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.019 | 0.016 | 0.121 |
Total number of observations _reflns.pdbx_number_measured_all | 83224 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 6597 | 705 | 566 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.70 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.2 | 100.0 | 85.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.6 | 12.9 | 10.5 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.947 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7SQ3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-11-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 40.4 - 2.453 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2270 / 0.2672 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | Computational design |