| 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 MICROMAX-007 HF |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2024-08-20 |
Detector _diffrn_detector.type | DECTRIS EIGER R 4M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data reduction _software.classification | CrysalisPro |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.20.1_4487: ???) |
| 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} | 118.752 37.716 28.546 90.00 93.02 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 22.520 | 1.230 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.210 | 1.210 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.028 | 0.125 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.029 | 0.174 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.007 | 0.119 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 519515 | 633 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 36461 | 513 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 48.90 | 4.10 |
Completeness [%] _reflns.percent_possible_obs | 94.4 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 14.2 | 1.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 0.942 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9MIW |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-12-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 22.5 - 1.240 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1244 / 0.1570 |
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 |