| 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 | ALS BEAMLINE 8.3.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 8.3.1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-04-14 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 S 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.1158 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.31) |
Phasing #1 _software.classification | SHELXCD |
Phasing #2 _software.classification | SHELXDE |
Refinement _software.classification | PHENIX (1.11.1-2575-000) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 150.842 92.213 115.858 90.00 92.42 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.11580 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.120 | 2.020 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.990 | 1.990 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.079 | 0.841 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 107265 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 15.20 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.8 | 89.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.9 | 6.0 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5W1H |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-06-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.1 - 1.990 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1850 / 0.2160 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |