| 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-X |
Temperature [K] _diffrn.ambient_temp | 140 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-11-07 |
Detector _diffrn_detector.type | DECTRIS EIGER R 4M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54178 |
| Software | |
Data collection _software.classification | StructureStudio |
Data reduction _software.classification | DIALS (3.3.3) |
Data scaling _software.classification | DIALS (3.3.3) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | PHENIX (1.19.2_4158) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 41.797 118.687 72.052 90.00 102.79 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54178 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 45.340 | 2.380 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.300 | 2.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.114 | 0.513 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.131 | 0.612 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.063 | 0.328 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 30031 | 2717 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.24 | 1.83 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.6 | 89.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.0 | 3.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.991 | 0.782 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7P2R |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-07-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.3 - 2.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1991 / 0.2685 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6SQ6 |