| 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 | APS BEAMLINE 24-ID-C |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 24-ID-C |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-02-28 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97903 |
| Software | |
Data reduction _software.classification | XDS (BUILT=20220820) |
Data scaling #1 _software.classification | XSCALE |
Data scaling #2 _software.classification | STARANISO |
Phasing _software.classification | PHASER (2.8.3) |
Model building #1 _software.classification | BUCCANEER (1.6.5) |
Model building #2 _software.classification | Coot (0.9.3) |
Refinement _software.classification | BUSTER (2.10.4) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 41 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 58.925 58.925 286.146 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97903 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 19.596 | 19.596 | 1.835 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.691 | 5.227 | 1.691 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.091 | 0.060 | 1.189 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.096 | 0.064 | 1.266 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.028 | 0.020 | 0.422 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 492180 | 21425 | 18155 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 43427 | 2170 | 2171 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.86 | 31.81 | 1.81 |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 75.1 | 99.6 | 17.6 |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 94.5 | 99.6 | 70.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 11.3 | 9.9 | 8.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.695 |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous | 73.8 | 99.1 | 17.0 |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 94.6 | 99.1 | 73.2 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 6.2 | 6.0 | 4.5 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.198 | -0.091 | -0.058 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.749 | 0.697 | 0.799 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9BCJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-04-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.6 - 1.691 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1885 / 0.2147 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |