| 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 | MAX IV BEAMLINE BioMAX |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | MAX IV |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BioMAX |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-11-06 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0267) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 21 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 105.883 105.883 105.883 90.0 90.0 90.0 |
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 | 74.870 | 74.870 | 1.830 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.790 | 8.950 | 1.790 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.047 | 0.029 | 1.257 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.049 | 0.031 | 1.377 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.014 | 0.009 | 0.556 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 202442 | 1654 | 6669 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 18631 | 171 | 1113 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 24.30 | 77.50 | 1.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 99.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 10.9 | 9.7 | 6.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 0.999 | 0.572 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7ORR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-06-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 53.0 - 1.790 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1715 / 0.1844 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6ZPE |