| 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 | SSRF BEAMLINE BL19U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL19U1 |
Temperature [K] _diffrn.ambient_temp | 198 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-12-30 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 X CdTe 1M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XDS |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.95188-19.6181) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | F 41 3 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 273.952 273.952 273.952 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.030 | 2.010 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.940 | 1.940 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.448 | - |
Rmeas _reflns.pdbx_Rrim_I_all | 0.451 | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.051 | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 64779 | 6251 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 10.90 | - |
Completeness [%] _reflns.percent_possible_obs | 99.8 | - |
Multiplicity _reflns.pdbx_redundancy | 76.1 | - |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.009 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8HY3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-01-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.6 - 1.952 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2264 / 0.2582 |
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 |