| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | LIQUID ANODE |
Source details _diffrn_source.type | BRUKER METALJET |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-06-18 |
Detector _diffrn_detector.type | Bruker PHOTON III |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.34138 |
| Software | |
Data reduction _software.classification | SAINT |
Data scaling _software.classification | Aimless (0.6.3) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0238) |
| 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} | 111.899 81.308 60.023 90.00 103.46 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.34138 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.880 | 24.510 | 1.920 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.870 | 8.990 | 1.870 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.055 | 0.036 | 0.260 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.059 | 0.039 | 0.305 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.020 | 0.013 | 0.156 |
Total number of observations _reflns_shell.number_measured_all | - | 3345 | 7708 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 41757 | 384 | 2253 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 20.80 | 51.20 | 4.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.7 | 95.1 | 83.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.4 | 8.7 | 3.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.935 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7VQ9 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-10-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.9 - 1.890 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1422 / 0.1850 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 7CAQ |