| 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 | ALBA BEAMLINE XALOC |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALBA |
Beamline _diffrn_source.pdbx_synchrotron_beamline | XALOC |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2024-09-22 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 X 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97926 |
| Software | |
Data processing #1 _software.classification | autoPROC (1.0.5 20230726) |
Data processing #2 _software.classification | TRUNCATE (9.0.004) |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot |
Refinement _software.classification | BUSTER (2.10.4) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 100.05 82.14 188.75 90.00 95.79 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97926 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 63.354 | 63.354 | 1.797 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.766 | 4.794 | 1.766 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.106 | 0.072 | 0.588 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.127 | 0.085 | 0.712 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.068 | 0.045 | 0.396 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 468017 | 25912 | 21873 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 142969 | 7458 | 7171 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.78 | 15.15 | 2.09 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.9 | 97.2 | 95.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.3 | 3.5 | 3.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.990 | 0.991 | 0.635 |
Anomalous completeness _reflns.pdbx_percent_possible_anomalous _reflns_shell.pdbx_percent_possible_anomalous | 83.3 | 93.5 | 81.0 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 1.8 | 1.9 | 1.6 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.358 | -0.639 | -0.019 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.724 | 0.507 | 0.736 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9RJI |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-06-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 25.6 - 1.766 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2182 / 0.2355 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |