| 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 | BRUKER METALJET |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-09-26 |
Detector _diffrn_detector.type | Bruker PHOTON III |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.34138 |
| Software | |
Data reduction _software.classification | SAINT |
Data scaling _software.classification | Aimless (0.6.3) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0257) |
| 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} | 40.370 84.770 147.512 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 | 35.440 | 24.490 | 1.980 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.930 | 9.070 | 1.930 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.113 | 0.057 | 0.317 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.124 | 0.063 | 0.358 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.050 | 0.026 | 0.161 |
Total number of observations _reflns_shell.number_measured_all | - | 2257 | 9939 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 37746 | 427 | 2190 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 10.50 | 17.80 | 3.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.9 | 94.6 | 86.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.7 | 5.3 | 4.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.994 | 0.910 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7W45 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-11-26 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.4 - 1.940 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1535 / 0.1999 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 7DS7 |