| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | NFPSS BEAMLINE BL17B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NFPSS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL17B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-07-03 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 X 1M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979 |
| Software | |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-3000 |
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} | 80.305 117.928 108.179 90.00 95.14 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97900 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.250 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.210 | 6.000 | 2.210 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.132 | 0.052 | 0.514 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.143 | 0.056 | 0.562 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.055 | 0.021 | 0.225 |
Total number of observations _reflns.pdbx_number_measured_all | 634227 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 96495 | 5038 | 4258 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 4.60 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.7 | 99.4 | 85.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.6 | 6.6 | 5.4 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.854 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7W5K |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-11-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 33.6 - 2.220 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1648 / 0.2043 |
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 |