| 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 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-06-20 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97942 |
| Software | |
Data reduction _software.classification | DIALS (1-14-4) |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.17.1) |
| 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} | 59.496 92.780 119.788 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97942 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 59.900 | 59.930 | 1.840 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.810 | 4.910 | 1.810 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.168 | 0.047 | 2.501 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.176 | 0.050 | 2.490 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.053 | 0.015 | 0.788 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 665695 | 7411 | 47580 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 61268 | 3317 | 2964 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 7.70 | 25.20 | 1.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 100.0 | 98.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 11.0 | 22.2 | 1.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.651 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7AAQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-09-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.4 - 1.810 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1874 / 0.2120 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6H7D |