| 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 | SSRF BEAMLINE BL02U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL02U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2024-05-09 |
Detector _diffrn_detector.type | DECTRIS EIGER2 S 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97918 |
| Software | |
Data reduction _software.classification | DIALS (dials-support@lists.sourceforge.net) |
Data scaling _software.classification | Aimless (0.7.7; 23/04/21; Phil Evans) |
Phasing _software.classification | DIMPLE (Marcin Wojdyr; wojdyr@gmail.com) |
Refinement _software.classification | PHENIX (1.20.1_4487; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 32 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 82.990 82.990 133.609 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97918 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.930 | 48.930 | 2.490 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.430 | 10.870 | 2.430 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.119 | 0.034 | 1.725 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.122 | 0.035 | 1.769 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.028 | 0.009 | 0.387 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 404284 | 4074 | 31041 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 20684 | 283 | 1516 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 20.00 | 56.30 | 1.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.2 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 19.5 | 14.4 | 20.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.998 | 0.886 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 13QG |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-09-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.9 - 2.430 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2027 / 0.2324 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 7CJM |