| 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 | LNLS SIRIUS BEAMLINE MANACA |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | LNLS SIRIUS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MANACA |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-09-28 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.977180 |
| Software | |
Data reduction _software.classification | autoPROC |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER (2.8.3) |
Refinement _software.classification | PHENIX (1.19.2_4158) |
| 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} | 125.310 55.796 107.732 90.0 110.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97718 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 101.230 |
High resolution limit [Å] _reflns.d_resolution_high | 2.090 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.239 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.273 |
Rpim _reflns.pdbx_Rpim_I_all | 0.131 |
Total number of observations _reflns.pdbx_number_measured_all | 168734 |
Total number unique _reflns.number_obs | 41096 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.30 |
Completeness [%] _reflns.percent_possible_obs | 98.0 |
Multiplicity _reflns.pdbx_redundancy | 4.1 |
CC(1/2) _reflns.pdbx_CC_half | 0.982 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8SCC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-04-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 101.2 - 2.090 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1804 / 0.2187 |
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 |