| 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 | ALBA BEAMLINE XALOC |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALBA |
Beamline _diffrn_source.pdbx_synchrotron_beamline | XALOC |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-10-18 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979181423454 |
| Software | |
Data processing #1 _software.classification | autoPROC (1.0.5 20220608) |
Data processing #2 _software.classification | autoPROC (Jan 10, 2022) |
Data processing #3 _software.classification | autoPROC (2.3.87) |
Data reduction _software.classification | XDS (20220820) |
Data scaling _software.classification | Aimless (0.7.9) |
Phasing _software.classification | PHASER (2.8.3) |
Refinement _software.classification | BUSTER (2.10.4) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 4 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 112.867 112.867 54.119 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97918 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] | ||
|---|---|---|---|
| 1.219 Å | 1.0000 | 0.0000 | 0.0000 |
| 1.219 Å | 0.0000 | 0.0000 | 0.0000 |
| 1.506 Å | 0.0000 | 0.0000 | 0.0000 |
| Criteria used in determination of diffraction limits: | ||
|---|---|---|
| local <I/sigmaI> | ≥ | 1.20 |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 39.905 | 39.905 | 1.284 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.219 | 3.652 | 1.219 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.088 | 0.043 | 1.558 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.091 | 0.045 | 1.628 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.025 | 0.012 | 0.467 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 996816 | 48957 | 46315 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 77746 | 3883 | 3886 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.54 | 53.30 | 1.51 |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 76.7 | 99.8 | 26.6 |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 94.0 | 99.8 | 80.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.8 | 12.6 | 11.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.680 |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous | 75.9 | 99.8 | 25.3 |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 93.8 | 99.8 | 80.0 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 6.5 | 6.6 | 6.2 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.339 | -0.444 | -0.031 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.710 | 0.539 | 0.668 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8P37 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-05-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.9 - 1.219 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1749 / 0.1876 |
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 |