| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU MICROMAX-007 HF |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-10-04 |
Detector _diffrn_detector.type | DECTRIS PILATUS 200K |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54178 |
| Software | |
Data collection _software.classification | HKL-3000 |
Data reduction #1 _software.classification | HKL-3000 |
Data reduction #2 _software.classification | DENZO |
Data scaling #1 _software.classification | HKL-3000 |
Data scaling #2 _software.classification | SCALEPACK |
Phasing #1 _software.classification | SHELX |
Phasing #2 _software.classification | SHELXD |
Refinement _software.classification | PHENIX (1.10.1_2155) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 36.986 104.793 49.445 90.00 110.06 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54178 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 30.000 | 1.780 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.748 | 4.740 | 1.750 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.104 | 0.098 | 0.381 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 35446 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.30 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 99.3 | 98.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.8 | 6.0 | 3.1 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.986 | 0.764 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5U22 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-11-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.0 - 1.748 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1556 / 0.1942 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |