| 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 P13 (MX1) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, EMBL c/o DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P13 (MX1) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-11-07 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.60832 |
| Software | |
Data collection _software.classification | MxCuBE (v2) |
Data reduction #1 _software.classification | autoPROC (1.1.7) |
Data reduction #2 _software.classification | XDS (BUILT 20230630) |
Data scaling #1 _software.classification | Aimless (0.7.13) |
Data scaling #2 _software.classification | pointless (1.12.15) |
Data scaling #3 _software.classification | STARANISO (2.3.74) |
Phasing _software.classification | PHASER (2.8.3) |
Model building #1 _software.classification | Coot (0.9.8.8) |
Model building #2 _software.classification | BUCCANEER (3.5.2) |
Refinement #1 _software.classification | REFMAC (5.8.0425) |
Refinement #2 _software.classification | BUSTER (2.10.4) |
Refinement #3 _software.classification | PDB-REDO (8.06) |
| 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} | 60.526 53.341 64.760 90.00 102.74 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.60832 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 63.160 | 63.160 | 2.340 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.270 | 9.060 | 2.270 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.059 | 0.045 | - |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.071 | 0.055 | 1.000 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.040 | 0.030 | 0.404 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 18764 | 329 | 1722 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 13.60 | 29.50 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 98.6 | 99.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.9 | 5.4 | 6.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.996 | 0.852 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8S8U |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-03-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 59.0 - 2.270 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2457 / 0.2747 |
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 |