| 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 17-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-11-06 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0 |
| Software | |
Data processing _software.classification | autoPROC |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | XSCALE |
Data scaling #2 _software.classification | STARANISO |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.11.8) |
| 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} | 140.18 75.31 163.87 90.0 110.8 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
Diffraction limits _reflns.pdbx_aniso_diffraction_limit_{1,2,3} | Principal axes of ellipsoid fitted to diffraction cut-off surface _reflns.pdbx_aniso_diffraction_limit_axis_{1,2,3}_ortho[1..3] | ||
|---|---|---|---|
| 3.041 Å | 0.8277 | -0.4190 | 0.3733 |
| 2.647 Å | 0.0000 | 0.0000 | 0.0000 |
| 2.473 Å | 0.0000 | 0.0000 | 0.0000 |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 153.193 | 153.193 | 3.448 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.177 | 9.646 | 3.177 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.176 | 0.056 | 0.902 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.210 | 0.067 | 1.063 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.112 | 0.037 | 0.559 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 133794 | 6068 | 6966 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 39821 | 1990 | 1991 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 4.98 | 14.08 | 1.43 |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 73.1 | 1.0 | 0.2 |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 92.6 | 1.0 | 0.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 | 3.1 | 3.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.992 | 0.994 | 0.499 |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous | 66.9 | 0.8 | 0.2 |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 92.6 | 0.8 | 0.5 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 1.8 | 1.8 | 1.8 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.177 | -0.460 | -0.029 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.814 | 0.518 | 0.835 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9CQE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-07-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.9 - 3.177 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2632 / 0.2882 |
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 |