| 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 PILATUS 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 |
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 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 67.100 57.135 189.443 90.00 92.35 90.00 |
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 | 94.642 | 94.640 | 2.030 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 10.950 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.166 | 0.034 | 1.544 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.180 | 0.037 | 1.674 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.071 | 0.014 | 0.642 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 97294 | 653 | 4797 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 11.00 | - | - |
Completeness [%] _reflns.percent_possible_obs | 99.9 | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.5 | 12.2 | 13.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 1.000 | 0.739 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7POB |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-09-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 94.6 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2114 / 0.2614 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3TQX |