| 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 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-06-07 |
Detector _diffrn_detector.type | RIGAKU HyPix-6000HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54184 |
| Software | |
Data reduction _software.classification | CrysalisPro |
Data scaling _software.classification | Aimless (0.7.8) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0352) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 79.696 110.207 163.413 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54184 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 21.910 | 21.910 | 3.080 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.900 | 8.700 | 2.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.157 | 0.022 | 1.659 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.168 | 0.025 | 1.761 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.058 | 0.011 | 0.584 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 131674 | 3012 | 23356 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 16235 | 618 | 2602 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 10.40 | 40.40 | 1.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 92.7 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 8.1 | 4.9 | 9.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.883 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8AH2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-07-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 21.9 - 2.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2697 / 0.3226 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6FNC |