| 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 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-01-15 |
Detector _diffrn_detector.type | DECTRIS PILATUS 200K |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54184 |
| Software | |
Data reduction _software.classification | CrysalisPro (CrysalisPro171.39.7e) |
Data scaling _software.classification | Aimless (CCP4Interface 7.1.015) |
Phasing _software.classification | MOLREP (CCP4Interface 7.1.015) |
Refinement _software.classification | PHENIX (1.9_1692+SVN) |
| 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} | 92.620 81.939 144.165 90.000 94.386 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54184 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 23.310 | 2.040 |
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 | 0.103 | 0.638 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.115 | 0.775 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.049 | 0.432 |
Total number of observations _reflns_shell.number_measured_all | - | 13298 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 72440 | 4397 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 10.50 | 1.70 |
Completeness [%] _reflns.percent_possible_obs | 99.7 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.1 | 3.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.544 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8JUA |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-06-26 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 23.3 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2038 / 0.2557 |
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 |