| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | SSRL BEAMLINE BL12-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL12-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-04-08 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97946 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.14_3260) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 42 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 43.915 43.915 64.312 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97946 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.920 | 43.920 | 1.470 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.450 | 7.940 | 1.450 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.060 | 0.043 | 3.881 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.063 | 0.046 | 4.075 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.019 | 0.016 | 1.221 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 142182 | 917 | 6194 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 11734 | 102 | 570 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 15.00 | 37.20 | 0.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.4 | 99.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.1 | 9.0 | 10.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.999 | 0.670 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7R85 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-06-26 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.9 - 1.450 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1785 / 0.2110 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | complex structure of BAI1-RTN4R |