| 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 I24 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I24 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-01-29 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.85 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | Fragon |
Refinement _software.classification | PHENIX (1.19.2_4158) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 42 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 34.015 34.015 87.534 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.85000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.770 | 43.770 | 0.980 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 0.960 | 5.260 | 0.960 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.042 | 0.015 | 0.805 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.043 | 0.015 | 0.863 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.009 | 0.004 | 0.301 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 645142 | 5071 | 8434 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 31082 | 273 | 1104 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 30.30 | 99.40 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.1 | 99.9 | 71.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 20.8 | 18.6 | 7.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 1.000 | 0.779 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8A3G |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-06-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 26.9 - 0.960 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1598 / 0.1687 |
Structure solution method _refine.pdbx_method_to_determine_struct | AB INITIO PHASING |