| 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 | APS BEAMLINE 23-ID-B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-09-01 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0337 |
| Software | |
Data reduction #1 _software.classification | HKL-2000 |
Data reduction #2 _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.21rc1_5127: ???) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 161.816 313.101 325.522 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03370 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.820 | 3.360 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.290 | 3.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.250 | 1.780 |
| Rmeas | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.087 | 0.650 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 118176 | 117512 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.30 | - |
Completeness [%] _reflns.percent_possible_obs | 94.0 | - |
Multiplicity _reflns.pdbx_redundancy | 9.0 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 0.450 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9DS2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-09-26 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.8 - 3.290 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2444 / 0.2794 |
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 |