| 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 | 93 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2014-07-11 |
Detector _diffrn_detector.type | RIGAKU SATURN 944+ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.541780 |
| Software | |
Data collection _software.classification | StructureStudio (2.2.1) |
Data reduction _software.classification | xia2 (0.3.7.0) |
Data scaling #1 _software.classification | XDS |
Data scaling #2 _software.classification | XSCALE |
Phasing _software.classification | SHELX (2013) |
Refinement _software.classification | PHENIX (1.9-1692) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 42.02 42.02 191.98 90.0 90.0 90.0 |
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 | 47.990 | 47.990 | 1.930 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.880 | 8.410 | 1.880 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.056 | 0.018 | 0.511 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.010 | 0.003 | 0.139 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 469871 | 7339 | 13702 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 14841 | 213 | 1032 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 53.50 | 184.70 | 5.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 99.9 | 97.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 31.7 | 34.5 | 13.3 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4XJE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-01-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.0 - 1.880 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1672 / 0.1884 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |