| 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 | 2020-06-10 |
Detector _diffrn_detector.type | Bruker PHOTON II |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.3418 |
| Software | |
Data collection _software.classification | PROTEUM PLUS |
Data reduction _software.classification | XDS (Jan 31, 2020) |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | MOLREP (11.7.02) |
Model building _software.classification | Coot (0.8.9.1) |
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} | 43.426 51.852 80.381 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.34180 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.570 | 1.890 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.850 | 1.850 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.116 | 0.772 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.129 | 0.881 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.055 | 0.418 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 16065 | 955 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.90 | 1.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.2 | 4.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.636 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8A5S |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-06-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 40.2 - 1.850 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1606 / 0.2154 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3P7N |