| 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 | ALBA BEAMLINE XALOC |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALBA |
Beamline _diffrn_source.pdbx_synchrotron_beamline | XALOC |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-09-30 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9793 |
| Software | |
Data collection _software.classification | MxCuBE |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XDS |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.15.1_3469) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 41 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 66.004 66.004 113.245 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97930 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 46.670 | 46.670 | 3.430 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.230 | 9.520 | 3.230 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.170 | 0.045 | 1.732 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.178 | 0.048 | 1.804 |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 4360 | 205 | 675 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 14.75 | - | - |
Completeness [%] _reflns.percent_possible_obs | 99.8 | - | - |
Multiplicity _reflns.pdbx_redundancy | 12.1 | - | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.997 | 0.611 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8PXE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-07-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.7 - 3.230 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1839 / 0.2448 |
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 |