| 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 I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-05-05 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9796 |
| Software | |
Data reduction _software.classification | autoPROC |
Data scaling #1 _software.classification | Aimless |
Data scaling #2 _software.classification | pointless |
Data scaling #3 _software.classification | xia2 |
Data scaling #4 _software.classification | xia2 |
Phasing _software.classification | PHASER |
Model building #1 _software.classification | Coot |
Model building #2 _software.classification | BUCCANEER |
Model building #3 _software.classification | MolProbity |
Refinement #1 _software.classification | REFMAC (5.8.0267) |
Refinement #2 _software.classification | REFMAC (5.8.0267) |
| 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} | 57.04 134.79 184.02 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97960 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 54.483 | 54.480 | 2.700 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.600 | 9.730 | 2.600 |
| Rmerge | - | - | - |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.215 | 0.049 | 2.368 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.063 | 0.013 | 0.703 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 44495 | 976 | 4583 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 11.60 | - | - |
Completeness [%] _reflns.percent_possible_obs | 99.7 | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 21.8 | 24.0 | 21.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.775 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7POC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-09-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 54.5 - 2.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2423 / 0.3107 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3TQX |