| 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 |
Temperature [K] _diffrn.ambient_temp | 93 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2013-09-11 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV++ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data reduction #1 _software.classification | HKL-2000 |
Data reduction #2 _software.classification | DENZO |
Data scaling #1 _software.classification | HKL-2000 |
Data scaling #2 _software.classification | SCALEPACK |
Refinement _software.classification | REFMAC (5.8.0069) |
| 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} | 95.702 95.702 103.662 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.810 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.780 | 4.830 | 1.780 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.027 | 0.016 | 0.129 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 421819 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 52989 | 2818 | 2625 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 23.70 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.3 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 8.0 | 7.8 | 7.7 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4PKK |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-05-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.9 - 1.780 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1616 / 0.1813 |