| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | LIQUID ANODE |
Source details _diffrn_source.type | Excillum MetalJet D2+ 70 kV |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-11-03 |
Detector _diffrn_detector.type | Bruker PHOTON III |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.34138 |
| Software | |
Data reduction _software.classification | PROTEUM |
Data scaling #1 _software.classification | Aimless |
Data scaling #2 _software.classification | PROTEUM |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0267) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 97.321 106.679 114.752 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.34138 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.950 | 35.950 | 2.800 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.670 | 8.860 | 2.670 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.162 | 0.034 | 0.919 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.174 | 0.037 | 0.999 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.063 | 0.013 | 0.388 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 34625 | 1033 | 4549 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 12.90 | - | - |
Completeness [%] _reflns.percent_possible_obs | 99.9 | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 14.1 | 12.6 | 12.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 1.000 | 0.876 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8A85 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-06-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.9 - 2.670 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1906 / 0.2290 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4UU3 |