| 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 | ALS BEAMLINE 8.3.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 8.3.1 |
Temperature [K] _diffrn.ambient_temp | 280 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-03-17 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.1 |
| Software | |
Data reduction #1 _software.classification | xia2 (0.5.492) |
Data reduction #2 _software.classification | DIALS (Xia2 0.5.492) |
Data scaling _software.classification | Aimless (Xia2 0.5.492) |
Phasing _software.classification | PHASER (v1.13.2998) |
Model building _software.classification | Coot (0.8.9.236) |
Refinement _software.classification | PHENIX (v1.13-2998) |
| 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} | 51.116 77.521 93.872 90.000 105.444 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.10000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 90.600 | 1.340 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.320 | 1.320 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.080 | 0.897 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.096 | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.052 | 0.585 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 164672 | 8177 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.40 | 1.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 98.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.3 | 3.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.995 | 0.477 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8USG |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-10-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.2 - 1.370 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1274 / 0.1408 |
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 |