| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU FR-X |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-06-28 |
Detector _diffrn_detector.type | RIGAKU HyPix-6000HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54178 |
| Software | |
Data reduction _software.classification | CrysalisPro |
Data scaling _software.classification | Aimless |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0218) |
| 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} | 55.801 98.639 59.655 90.00 108.42 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54178 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 56.600 | 1.730 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.700 | 1.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.046 | 0.384 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.051 | 0.451 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.021 | 0.231 |
Total number of observations _reflns_shell.number_measured_all | - | 12935 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 67242 | 3545 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 18.40 | 3.10 |
Completeness [%] _reflns.percent_possible_obs | 100.0 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.0 | 3.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.868 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9VS1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-07-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 56.6 - 1.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1757 / 0.2232 |
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 |