| 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 | 2019-07-22 |
Detector _diffrn_detector.type | DECTRIS EIGER2 XE 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.976220 |
| Software | |
Data reduction _software.classification | XDS (Mar 15, 2019) |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHENIX (1.14-3260) |
Refinement _software.classification | PHENIX (1.18-3840) |
| 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} | 49.032 57.722 61.907 90.00 99.57 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97622 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 61.050 | 61.050 | 1.710 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.680 | 9.050 | 1.680 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.203 | 0.057 | 4.671 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.211 | 0.060 | 4.844 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.056 | 0.016 | 1.274 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 539586 | 3466 | 28430 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 39007 | 278 | 1982 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 11.70 | 53.70 | 0.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.8 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.8 | 12.5 | 14.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.238 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8AQQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-08-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.4 - 1.680 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1880 / 0.2292 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |