| 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 | CHESS BEAMLINE F1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CHESS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | F1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-12-10 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9775 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.32) |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.15.2_3472) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 42.181 41.071 71.843 90.00 104.41 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97750 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 31.932 | 31.930 | 1.470 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.440 | 7.900 | 1.440 |
Rmerge _reflns_shell.Rmerge_I_obs | - | - | 0.041 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | - | 0.047 |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | - | 0.023 |
Total number of observations _reflns_shell.number_measured_all | - | 1200 | 8088 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 41590 | 276 | 1991 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 11.40 | 29.20 | 2.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.9 | 94.4 | 93.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.7 | 4.3 | 4.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.992 | 0.102 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7JNR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-08-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 31.9 - 1.443 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2188 / 0.2488 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3ks3 |