| 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 | 2020-12-11 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97911 |
| Software | |
Data processing _software.classification | autoPROC |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | pointless |
Data scaling #2 _software.classification | Aimless |
Data scaling #3 _software.classification | STARANISO |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.10.4) |
| 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} | 63.826 272.783 73.518 90.00 114.22 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97911 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.025 | 49.025 | 2.648 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.353 | 7.557 | 2.353 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.104 | 0.053 | 0.616 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.123 | 0.064 | 0.736 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.066 | 0.034 | 0.399 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 193381 | 9399 | 9600 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 56878 | 2844 | 2846 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.26 | 17.43 | 1.80 |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 60.2 | 98.7 | 10.1 |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 92.2 | 98.7 | 74.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 | 3.3 | 3.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.994 | 0.686 |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous | 57.7 | 94.7 | 9.7 |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 88.4 | 94.7 | 70.6 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 1.8 | 1.7 | 1.7 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.011 | -0.044 | -0.021 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.799 | 0.706 | 0.826 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8SMU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-04-26 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.3 - 2.450 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2087 / 0.2328 |
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 |