| 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 | ALS BEAMLINE 8.2.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 8.2.1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-12-16 |
Detector _diffrn_detector.type | DECTRIS EIGER2 S 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.00008 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.21rc1_5156) |
| 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} | 100.715 102.066 126.176 90.00 106.38 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00008 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.310 | 1.410 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.390 | 1.390 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.074 | 2.493 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.080 | 2.694 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.030 | 1.009 |
Total number of observations _reflns_shell.number_measured_all | - | 161024 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 946557 | 23190 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 13.50 | 0.70 |
Completeness [%] _reflns.percent_possible_obs | 98.3 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.0 | 6.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.332 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9E0A |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-10-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.0 - 1.390 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1718 / 0.1909 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |