| 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 | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, EMBL c/o DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P14 (MX2) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-04-04 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9763 |
| Software | |
Data processing _software.classification | autoPROC (1.0.5 20220608) |
Data reduction _software.classification | XDS (Jan 10, 2022) |
Data scaling _software.classification | Aimless (0.7.8) |
Phasing _software.classification | MOLREP |
Model building _software.classification | Coot (0.9.8.2) |
Refinement _software.classification | REFMAC (5.8.0352) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 113.915 203.262 316.421 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97630 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] | ||
|---|---|---|---|
| 2.395 Å | 1.0000 | 0.0000 | 0.0000 |
| 2.140 Å | 0.0000 | 0.0000 | 0.0000 |
| 2.248 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 | 107.181 | 107.181 | 2.295 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.140 | 6.313 | 2.140 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.137 | 0.063 | 1.418 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.147 | 0.068 | 1.525 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.055 | 0.026 | 0.558 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 2327154 | 114196 | 121548 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 327921 | 16396 | 16397 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 6.65 | 12.41 | 1.53 |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 81.6 | 99.8 | 21.7 |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 94.5 | 99.8 | 62.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.1 | 7.0 | 7.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.995 | 0.996 | 0.635 |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous | 81.2 | 100.0 | 21.6 |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 94.5 | 100.0 | 63.7 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 3.6 | 3.8 | 3.8 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.256 | -0.252 | -0.012 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.585 | 0.275 | 0.623 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8BZL |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-12-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 107.1 - 2.140 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1962 / 0.2261 |
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 |