| 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 | DIAMOND BEAMLINE I24 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I24 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-12-07 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X CdTe 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.6199 |
| Software | |
Data reduction _software.classification | xia2 |
Data scaling _software.classification | xia2 |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.20.1_4487: ???) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 64 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 294.846 294.846 99.525 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.61990 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 2.880 | 2.830 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.780 | 2.830 | 2.780 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.541 | - | - |
Rmeas _reflns.pdbx_Rrim_I_all | 0.544 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.060 | 0.395 | 0.458 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 64005 | 3108 | 2970 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.10 | 1.10 | 0.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | - | 54.9 |
Multiplicity _reflns.pdbx_redundancy | 78.5 | - | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.995 | 0.500 | 0.327 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8S72 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-02-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.6 - 2.780 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2276 / 0.2495 |
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 |