| 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 | APS BEAMLINE 19-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-08-17 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 S 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.60747 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XDS |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.18rc5-3822) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 73.579 35.950 203.088 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.60747 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 41.790 | 41.790 | 3.900 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.800 | 17.000 | 3.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.147 | 0.015 | 1.527 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.177 | 0.019 | 1.832 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 17520 | 195 | 1370 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 5669 | 78 | 425 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 5.16 | 32.36 | 0.86 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.5 | 86.7 | 99.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.1 | 2.5 | 3.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.183 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6WJS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-04-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 41.8 - 3.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2701 / 0.3275 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3F2Q |