| 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 4.2.2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 4.2.2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CMOS |
Collection date _diffrn_detector.pdbx_collection_date | 2023-06-30 |
Detector _diffrn_detector.type | RDI CMOS_8M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.072156 |
| 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} | 100.961 102.330 127.061 90.00 105.96 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.07216 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.530 | 1.800 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.770 | 1.770 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.079 | 0.917 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.094 | 1.192 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.051 | 0.749 |
Total number of observations _reflns_shell.number_measured_all | - | 20177 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 412629 | 8678 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 12.30 | 0.80 |
Completeness [%] _reflns.percent_possible_obs | 95.5 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.3 | 2.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.426 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9DL3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-09-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.5 - 1.770 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1767 / 0.2129 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |