| 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 | 2022-12-11 |
Detector _diffrn_detector.type | RIGAKU HyPix-6000HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.75268 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.7) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0267) |
| 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} | 141.102 51.335 205.289 90.00 110.03 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.75268 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.550 | 2.140 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.100 | 2.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.115 | 0.698 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.132 | 0.800 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.063 | 0.387 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 333904 | 18601 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 79705 | 4502 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 7.90 | 1.70 |
Completeness [%] _reflns.percent_possible_obs | 98.0 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.2 | 4.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.658 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8ONN |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-04-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.5 - 2.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2559 / 0.2983 |
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 |