| 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 | SLS BEAMLINE X06SA |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X06SA |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-03-20 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.000009 |
| Software | |
Data processing #1 _software.classification | autoPROC (1.0.5 20210420) |
Data processing #2 _software.classification | TRUNCATE (7.1.015) |
Data reduction _software.classification | XDS (Feb 5, 2021) |
Data scaling _software.classification | Aimless (0.7.7) |
Phasing _software.classification | PHASER |
Refinement #1 _software.classification | BUSTER (2.10.4) |
Refinement #2 _software.classification | PHENIX (1.17.1_3660) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 61.948 90.589 48.130 90.00 93.92 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00001 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 51.054 | 51.054 | 1.558 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.531 | 4.156 | 1.531 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.028 | 0.021 | 0.259 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.034 | 0.025 | 0.306 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.018 | 0.013 | 0.162 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 124804 | 6176 | 6376 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 38404 | 1960 | 1870 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 19.58 | 40.35 | 4.47 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.5 | 96.2 | 93.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.2 | 3.1 | 3.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.951 |
Anomalous completeness _reflns.pdbx_percent_possible_anomalous _reflns_shell.pdbx_percent_possible_anomalous | 84.3 | 90.8 | 78.3 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 1.7 | 1.7 | 1.8 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.221 | -0.249 | 0.115 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.657 | 0.573 | 0.576 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8B3X |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-09-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 51.0 - 1.531 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1893 / 0.2074 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4LD8 |