| 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 | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2024-09-24 |
Detector _diffrn_detector.type | DECTRIS EIGER X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.902 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.21.2_5419: ???) |
| 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} | 97.636 80.619 54.496 90.00 116.81 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.90200 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 31.040 | 1.930 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.830 | 1.830 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.182 | 1.004 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.197 | 0.900 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.074 | 0.405 |
Total number of observations _reflns.pdbx_number_measured_all | 234202 | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 33330 | 4834 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.60 | - |
Completeness [%] _reflns.percent_possible_obs | 100.0 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.0 | 7.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.995 | 0.395 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9PA9 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-06-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 31.0 - 1.830 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1791 / 0.2211 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |