| 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 | 0.979260 |
| Software | |
Data processing #1 _software.classification | autoPROC (1.0.5 20230726) |
Data processing #2 _software.classification | TRUNCATE (9.0.003) |
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 | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 82.46 81.30 95.55 90.00 99.53 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 | 94.231 | 94.231 | 2.540 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.497 | 6.778 | 2.497 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.148 | 0.058 | 0.740 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.182 | 0.071 | 0.903 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.104 | 0.041 | 0.512 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 108013 | 5285 | 5538 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 39956 | 1921 | 2039 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 6.08 | 13.41 | 1.84 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.9 | 85.5 | 95.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.7 | 2.8 | 2.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.986 | 0.992 | 0.634 |
Anomalous completeness _reflns.pdbx_percent_possible_anomalous _reflns_shell.pdbx_percent_possible_anomalous | 71.3 | 79.1 | 70.5 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 1.6 | 1.5 | 1.6 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.202 | -0.161 | -0.114 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.758 | 0.683 | 0.763 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9RJN |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-06-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 36.4 - 2.497 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2168 / 0.2497 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |