| 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 | ESRF BEAMLINE ID23-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID23-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-02-04 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X CdTe 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.6888 |
| Software | |
Data reduction _software.classification | xia2 (3.12.0) |
Data scaling _software.classification | xia2 (3.12.0) |
Phasing _software.classification | PHASER (2.8.2) |
Refinement _software.classification | PHENIX (1.20.1_4487) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 166.040 48.853 115.452 90.0 131.4 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.68880 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.690 | 1.222 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.180 | 1.180 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.124 | 2.954 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.129 | 3.060 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.035 | 0.797 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 225046 | 19200 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.25 | 0.31 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.2 | 84.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 14.1 | 14.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.374 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8PB3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-06-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.7 - 1.180 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1833 / 0.1961 |
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 |