| 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 | PHOTON FACTORY BEAMLINE BL-1A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Photon Factory |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL-1A |
Temperature [K] _diffrn.ambient_temp | 95 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-12-13 |
Detector _diffrn_detector.type | DECTRIS EIGER X 4M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.045000 |
| Software | |
Data processing _software.classification | autoPROC (1.1.7) |
Data reduction _software.classification | XDS (Jan 31, 2020) |
Data scaling #1 _software.classification | Aimless (0.7.7) |
Data scaling #2 _software.classification | pointless (1.12.12) |
Data scaling #3 _software.classification | STARANISO (2.3.63) |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.11.8) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 61 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 66.596 66.596 86.613 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.04500 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] | ||
|---|---|---|---|
| 1.856 Å | 1.0000 | 0.0000 | 0.0000 |
| 1.856 Å | 0.0000 | 0.0000 | 0.0000 |
| 1.499 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 | 57.674 | 57.674 | 1.694 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.534 | 4.808 | 1.534 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.104 | 0.036 | 1.536 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.106 | 0.037 | 1.593 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.023 | 0.008 | 0.415 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 442425 | 22624 | 14961 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 21593 | 1080 | 1083 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 19.10 | 71.52 | 1.74 |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 66.2 | 99.9 | 12.9 |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 95.0 | 99.9 | 81.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 20.5 | 20.9 | 13.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.671 |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous | 65.8 | 99.5 | 11.9 |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 94.4 | 99.5 | 73.8 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 10.4 | 11.0 | 7.4 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.329 | -0.567 | -0.024 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.743 | 0.818 | 0.704 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8JJS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-05-31 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 57.7 - 1.534 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2207 / 0.2421 |
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 |