| 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 | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SOLEIL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | PROXIMA 1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2024-09-12 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97856 |
| 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} | 99.92 82.54 187.99 90.00 95.79 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97856 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 187.030 | 187.030 | 2.116 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.080 | 5.647 | 2.080 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.171 | 0.051 | 1.226 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.184 | 0.056 | 1.320 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.069 | 0.021 | 0.486 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 616955 | 31991 | 32532 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 87988 | 4720 | 4503 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.92 | 26.61 | 1.66 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.3 | 99.8 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.0 | 6.8 | 7.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.998 | 0.643 |
Anomalous completeness _reflns.pdbx_percent_possible_anomalous _reflns_shell.pdbx_percent_possible_anomalous | 95.8 | 99.9 | 99.8 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 3.6 | 3.6 | 3.6 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.021 | -0.096 | -0.012 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.800 | 0.752 | 0.753 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9RJJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-06-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.1 - 2.080 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1853 / 0.2180 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |