| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SEALED TUBE |
Source details _diffrn_source.type | RIGAKU PhotonJet-S |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-05-30 |
Detector _diffrn_detector.type | RIGAKU HyPix-6000HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54184 |
| Software | |
Data reduction _software.classification | CrysalisPro (42.80a) |
Data scaling _software.classification | Aimless (0.7.9) |
Phasing _software.classification | MOLREP (11.9.02) |
Refinement _software.classification | REFMAC (5.8.0403) |
| 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} | 94.668 57.817 129.361 90.000 109.225 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54184 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 19.571 |
High resolution limit [Å] _reflns.d_resolution_high | 2.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.102 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.108 |
Rpim _reflns.pdbx_Rpim_I_all | 0.035 |
| Total number of observations | - |
Total number unique _reflns.number_obs | 20485 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 13.60 |
Completeness [%] _reflns.percent_possible_obs | 99.6 |
Multiplicity _reflns.pdbx_redundancy | 9.7 |
CC(1/2) _reflns.pdbx_CC_half | 0.998 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8CKS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-02-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.6 - 2.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2344 / 0.3139 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |