| 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 | 2017-10-21 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.11.1_2575: ???) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 61 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 68.408 68.408 143.222 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 3.100 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.034 | 3.034 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.106 | - |
Rmeas _reflns.pdbx_Rrim_I_all | 0.115 | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.044 | 0.200 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 6788 | 252 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 42.10 | - |
Completeness [%] _reflns.percent_possible_obs | 91.8 | - |
Multiplicity _reflns.pdbx_redundancy | 6.8 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.980 | 0.930 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6DKL |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-05-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.2 - 3.034 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2278 / 0.2339 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |