| 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 | DIAMOND BEAMLINE I04-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-10-06 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9159 |
| Software | |
Data reduction _software.classification | autoPROC |
Data scaling _software.classification | autoPROC |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0352) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 51.714 56.593 103.243 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91590 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 46.281 | 1.821 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.645 | 1.645 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.069 | 1.287 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.076 | 1.416 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.030 | 0.583 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 26023 | 1302 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.70 | 1.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 94.0 | 58.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.3 | 5.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.350 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8ARJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-08-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.3 - 1.645 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1966 / 0.2287 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4CLI |