| 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 | ELETTRA BEAMLINE 11.2C |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ELETTRA |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 11.2C |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-10-15 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9718 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.11.1) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 94.557 94.557 33.174 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 81.890 | 81.890 | 2.160 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.100 | 8.910 | 2.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.094 | 0.033 | 1.254 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.097 | 0.035 | 1.311 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.023 | 0.009 | 0.374 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 181746 | 2302 | 9690 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 10169 | 156 | 803 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 19.40 | 62.90 | 2.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.9 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 17.9 | 14.8 | 12.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 1.000 | 0.864 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7QYW |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-01-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.3 - 2.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1807 / 0.2095 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5MGJ |