| 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 BL18U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL18U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-04-09 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0385 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | EVAL15 |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.18.2_3874: ???) |
| 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} | 81.378 102.945 122.357 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03850 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.000 | 35.000 | 1.780 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.720 | 3.700 | 1.720 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.063 | 0.041 | 0.312 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.065 | 0.043 | 0.324 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.018 | 0.012 | 0.087 |
Total number of observations _reflns.pdbx_number_measured_all | 719432 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 54480 | 5695 | 5351 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.10 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 100.0 | 99.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.2 | 12.5 | 13.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.999 | 0.978 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8JDO |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-05-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 33.9 - 1.720 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1617 / 0.1814 |
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 |