| 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 FR-E DW |
Temperature [K] _diffrn.ambient_temp | 273.15 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-11-04 |
Detector _diffrn_detector.type | RIGAKU HyPix-6000HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data collection _software.classification | CrysalisPro (v42) |
Data reduction _software.classification | CrysalisPro (v42) |
Data scaling _software.classification | Aimless (0.7.9) |
Phasing _software.classification | MOLREP (11.9.02) |
Model building _software.classification | Coot (0.9.8.6 EL) |
Refinement _software.classification | REFMAC (5.8.0403) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | F 4 3 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 182.084 182.084 182.084 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 22.091 | 1.630 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.600 | 1.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.077 | 0.901 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.087 | 1.102 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.039 | 0.622 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 34317 | 1619 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 13.10 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 96.7 |
Multiplicity _reflns.pdbx_redundancy | 4.5 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.460 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8J11 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-04-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 22.1 - 1.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1550 / 0.1864 |
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 |