| 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 5.0.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 5.0.1 |
Temperature [K] _diffrn.ambient_temp | 196 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-05-07 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9774 |
| Software | |
Data reduction _software.classification | AutoProcess |
Data scaling _software.classification | STARANISO |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.21.2_5419) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 48.208 65.869 123.389 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97740 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 61.690 | 61.694 | 1.977 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.729 | 4.349 | 1.729 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.073 | 0.042 | 0.999 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.077 | 0.044 | 1.080 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.022 | 0.012 | 0.395 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 14265 | 1427 | 1426 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 16.60 | - | 41.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.5 | 100.0 | 62.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.2 | 12.3 | 7.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.701 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9OC3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-04-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 61.7 - 1.730 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2108 / 0.2880 |
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 |