| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SEALED TUBE |
Source details _diffrn_source.type | BRUKER D8 QUEST |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-11-10 |
Detector _diffrn_detector.type | Bruker PHOTON II |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5406 |
| Software | |
Data reduction _software.classification | PROTEUM PLUS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | MOLREP |
Refinement #1 _software.classification | REFMAC |
Refinement #2 _software.classification | PHENIX (1.18_3861) |
| 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} | 42.068 41.029 71.628 90.000 104.193 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54060 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.550 | 2.720 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.600 | 2.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.173 | 0.537 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.204 | 0.637 |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 7453 | 899 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.30 | 2.70 |
Completeness [%] _reflns.percent_possible_obs | 99.7 | - |
Multiplicity _reflns.pdbx_redundancy | 3.4 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.973 | 0.715 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8IGF |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-02-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.5 - 2.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1968 / 0.2526 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3KS3 |