| 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 S 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9763 |
| Software | |
Data reduction _software.classification | xia2 |
Data scaling #1 _software.classification | Aimless |
Data scaling #2 _software.classification | xia2 |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.15rc2_3433: ???) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 46.704 46.704 34.308 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97630 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 34.310 | 1.870 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.838 | 1.840 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.097 | - |
Rmeas _reflns.pdbx_Rrim_I_all | 0.100 | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.021 | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 6316 | 180 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 17.70 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 98.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 23.5 | 24.5 |
CC(1/2) _reflns.pdbx_CC_half | 0.999 | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6R6D |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-03-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 33.0 - 1.838 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1786 / 0.1866 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |