| 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 | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2012-01-01 |
Detector _diffrn_detector.type | RIGAKU RAXIS |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54187 |
| Software | |
Data reduction #1 _software.classification | iMOSFLM (3.3.9) |
Data reduction #2 _software.classification | MOSFLM |
Data scaling _software.classification | SCALA |
Refinement _software.classification | PHENIX (phenix.refine: 1.7_650) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 52.60 111.70 135.97 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54187 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 86.310 | 49.057 | 2.110 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 6.320 | 2.000 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.057 | 0.029 | 0.276 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.064 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.027 | 0.014 | 0.181 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 262862 | 12313 | 20303 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 52439 | 1940 | 6882 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 16.80 | 5.50 | 2.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.7 | 99.8 | 87.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.0 | 6.3 | 3.0 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4TQJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-06-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.1 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1871 / 0.2349 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |