| 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 | SSRF BEAMLINE BL02U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL02U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-01-10 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.978530 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.7) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | PHENIX (1.0) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 48.949 49.428 83.269 74.66 74.35 61.69 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97853 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 19.930 | 19.930 | 2.130 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.070 | 9.020 | 2.070 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.017 | 0.016 | 0.031 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.023 | 0.022 | 0.042 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.015 | 0.015 | 0.028 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 75927 | 870 | 5890 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 36183 | 406 | 2844 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 18.40 | 25.00 | 13.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 90.9 | 82.7 | 91.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.1 | 2.1 | 2.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.997 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7WQS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-01-26 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.9 - 2.070 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1680 / 0.1999 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 7WQM |