| 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 | ESRF BEAMLINE MASSIF-3 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MASSIF-3 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2024-07-22 |
Detector _diffrn_detector.type | DECTRIS EIGER X 4M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.96770 |
| 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} | 100.23 82.50 188.41 90.00 95.89 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96770 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 62.472 | 62.472 | 1.741 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.711 | 4.644 | 1.711 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.092 | 0.047 | 0.895 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.100 | 0.052 | 0.974 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.039 | 0.020 | 0.379 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 1030449 | 52674 | 52707 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 162423 | 8403 | 8079 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.64 | 32.55 | 2.17 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.8 | 99.8 | 99.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.3 | 6.3 | 6.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.998 | 0.637 |
Anomalous completeness _reflns.pdbx_percent_possible_anomalous _reflns_shell.pdbx_percent_possible_anomalous | 98.5 | 99.6 | 99.3 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 3.2 | 3.3 | 3.3 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.099 | -0.087 | -0.002 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.767 | 0.721 | 0.749 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9RJG |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-06-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 62.5 - 1.711 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1724 / 0.1944 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |