| 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 | 2021-04-09 |
Detector _diffrn_detector.type | RIGAKU HyPix-6000HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54 |
| Software | |
Data reduction _software.classification | CrysalisPro |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.19.2_4158) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 125.229 125.229 137.429 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 27.120 | 27.120 | 2.600 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.500 | 9.010 | 2.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.167 | 0.068 | 0.700 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.180 | 0.076 | 0.776 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.065 | 0.032 | 0.325 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 274231 | 4766 | 22071 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 37839 | 886 | 4110 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 8.30 | 14.10 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.5 | 94.5 | 96.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.2 | 5.4 | 5.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.988 | 0.987 | 0.784 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7RUJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-08-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 26.2 - 2.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1925 / 0.2186 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | pdbid 6mr2 |