| 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 VMXm |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | VMXm |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-07-20 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 X CdTe 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.58124 |
| Software | |
Data reduction _software.classification | xia2.multiplex |
Data scaling #1 _software.classification | Aimless |
Data scaling #2 _software.classification | xia2.multiplex |
Phasing _software.classification | MOLREP |
Refinement #1 _software.classification | REFMAC (5.8.0352) |
Refinement #2 _software.classification | PDB-REDO |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 46.037 64.392 104.952 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.58124 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 22.480 | 22.480 | 1.940 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.890 | 9.080 | 1.890 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.543 | 0.221 | 7.222 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.569 | 0.231 | 7.519 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.162 | 0.066 | 2.055 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 20055 | 201 | 841 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.60 | - | - |
Completeness [%] _reflns.percent_possible_obs | 79.1 | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 16.4 | 13.6 | 22.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.984 | 0.984 | 0.475 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8B2T |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-09-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 22.5 - 1.893 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1824 / 0.2234 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6yb7 |