| 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 | APS BEAMLINE 17-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-12-10 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97950 |
| Software | |
Data collection _software.classification | JDirector |
Data processing _software.classification | autoPROC (20250717) |
Data reduction _software.classification | XDS (Jan 19, 2025 (BUILT 20250714)) |
Data scaling #1 _software.classification | Aimless (0.8.2) |
Data scaling #2 _software.classification | pointless (1.13.6) |
Phasing _software.classification | PHASER (2.0_5824) |
Refinement _software.classification | PHENIX (2.0_5824) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 89.425 147.348 44.473 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97950 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 76.448 | 2.383 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.820 | 1.820 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.583 | 3.740 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.597 | 3.842 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.128 | 0.864 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 28051 | 5610 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.80 | 2.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.9 | 81.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 20.8 | 17.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.991 | 0.615 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9YI3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-10-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.5 - 1.820 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2617 / 0.2752 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |