| 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 | SLS BEAMLINE X06DA |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X06DA |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-05-07 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.999 |
| Software | |
Data reduction _software.classification | XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de) |
Data scaling _software.classification | Aimless (0.7.4; 13/12/18; Phil Evans) |
Phasing _software.classification | PHASER (2.8.0; Fri Jul 7 22:41:19 2017 (svn 8200) (git 7250, 5e21953... ); Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 76.906 76.956 177.567 78.09 82.02 79.78 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.99900 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.260 | 49.260 | 2.240 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.200 | 12.050 | 2.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.219 | 0.133 | 0.870 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.242 | 0.145 | 0.973 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.100 | 0.057 | 0.422 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 1055507 | 7668 | 43770 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 190138 | 1187 | 8832 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 5.90 | 11.70 | 2.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.1 | 98.0 | 90.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.6 | 6.5 | 5.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.978 | 0.980 | 0.483 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6S7J |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-07-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.3 - 2.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2166 / 0.2669 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |