| 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 23-ID-B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-02-20 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.03317 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.18rc3_3805: ???) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 46.518 63.282 69.964 84.76 85.51 85.55 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03317 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.960 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.930 | 5.240 | 1.930 |
Rmerge _reflns_shell.Rmerge_I_obs | - | 0.034 | 0.291 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.047 | 0.404 |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.032 | 0.280 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 50866 | 2644 | 1940 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.40 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 85.6 | 88.8 | 65.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1.9 | 2.0 | 1.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.802 | 0.995 | 0.802 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8UMJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-10-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.7 - 1.930 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1737 / 0.2084 |
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 |