| 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 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-02-02 |
Detector _diffrn_detector.type | DECTRIS PILATUS 300K |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.541870 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
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} | 117.488 45.322 58.520 90.00 96.89 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54187 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.910 | 43.870 | 1.970 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.920 | 9.010 | 1.920 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.132 | 0.043 | 1.070 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.160 | 0.052 | 1.362 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.090 | 0.030 | 0.828 |
Total number of observations _reflns_shell.number_measured_all | - | 775 | 3372 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 23406 | 245 | 1504 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 6.50 | 22.10 | 0.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 98.8 | 94.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.1 | 3.2 | 2.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.991 | 0.985 | 0.320 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7PK4 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-08-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.9 - 1.920 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1859 / 0.2261 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3kfq |