| 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 | DIAMOND BEAMLINE I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-02-18 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9596 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | xia2 |
Phasing _software.classification | SHELXCD |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (1.16_3549) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 38.642 38.642 79.307 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95960 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 25.570 | 1.470 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.450 | 1.450 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.050 | 0.556 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.060 | 0.674 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.032 | 0.375 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 12548 | 625 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 12.50 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.4 | 98.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.0 | 2.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.741 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6S7D |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-07-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 25.6 - 1.450 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1849 / 0.2366 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |