| 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 | 120 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-09-05 |
Detector _diffrn_detector.type | Bruker PHOTON II |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54 |
| Software | |
Data reduction _software.classification | SAINT |
Data scaling _software.classification | xia2 |
Phasing _software.classification | MOLREP |
Refinement _software.classification | PHENIX (1.18.2_3874) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 34.205 26.138 58.158 90.00 96.92 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 57.700 | 1.670 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.570 | 1.570 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.055 | 0.205 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 6195 | 414 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 21.05 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 85.0 | 34.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.7 | 0.4 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7KNJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-11-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.2 - 1.570 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1775 / 0.2251 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1ptq |