| 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 BL19U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL19U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-11-02 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97855 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.2.8) |
Phasing _software.classification | PHENIX (1.12_2829) |
Refinement _software.classification | PHENIX (1.12_2829) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 97.113 145.917 90.061 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97855 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 19.721 | 19.720 | 1.560 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.530 | 8.380 | 1.530 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.080 | 0.040 | 1.077 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.083 | 0.042 | 1.125 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.023 | 0.012 | 0.321 |
Total number of observations _reflns_shell.number_measured_all | - | 7932 | 57721 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 96254 | 610 | 4709 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 20.90 | 56.20 | 2.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 92.3 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.2 | 13.0 | 12.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.860 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7BQO |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-03-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.7 - 1.530 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1660 / 0.1824 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 7BQJ |