| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SEALED TUBE |
Source details _diffrn_source.type | RIGAKU MICROMAX-003 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2024-02-17 |
Detector _diffrn_detector.type | DECTRIS PILATUS 200K |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54178 |
| Software | |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-3000 |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.19.2_4158) |
| 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} | 41.489 78.181 72.653 90.00 93.78 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54178 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 99.000 | 99.000 | 2.390 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.350 | 6.370 | 2.350 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.043 | 0.023 | 0.202 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.061 | 0.032 | 0.286 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.043 | 0.023 | 0.202 |
Total number of observations _reflns.pdbx_number_measured_all | 32953 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 17386 | 972 | 500 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.30 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 88.9 | 94.9 | 50.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1.9 | 1.9 | 1.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.998 | 0.902 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9E5J |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-10-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.6 - 2.350 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2011 / 0.2906 |
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 |