| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU MICROMAX-007 HF |
Temperature [K] _diffrn.ambient_temp | 293 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-10-09 |
Detector _diffrn_detector.type | DECTRIS EIGER R 4M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5406 |
| Software | |
Data reduction _software.classification | CrysalisPro |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.19.2_4158: ???) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 52.544 81.835 91.736 90.00 95.34 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54060 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 60.950 | 2.070 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.087 | 0.716 |
| Rmeas | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.041 | 0.331 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 25606 | 2516 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 14.50 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.7 | 95.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.6 | 5.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.985 | 0.548 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7SI9 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-10-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 26.2 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1716 / 0.2067 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 7RLS |