| 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 FR-E DW |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-12-17 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data collection _software.classification | DENZO |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | REFMAC |
Refinement _software.classification | REFMAC (5.8.0135) |
| 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} | 113.779 46.975 72.313 90.00 110.43 90.00 |
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 | 60.000 | 60.000 | 2.340 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.300 | 6.240 | 2.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.067 | 0.041 | 0.342 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.081 | 0.050 | 0.449 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.045 | 0.028 | 0.286 |
Total number of observations _reflns.pdbx_number_measured_all | 41814 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 14950 | 855 | 391 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 14.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 90.8 | 97.5 | 47.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.8 | 2.9 | 1.4 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.997 | 0.758 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5WJI |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-07-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 60.0 - 2.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2072 / 0.2768 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | pdbid XX |