| 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 | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2015-06-04 |
Detector _diffrn_detector.type | MAR scanner 345 mm plate |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54179 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Model building _software.classification | Coot |
Refinement _software.classification | REFMAC (5.2.0005) |
| 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} | 90.372 48.403 71.924 90.00 105.14 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54179 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.760 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.700 | 3.660 | 1.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.067 | 0.054 | 0.396 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.073 | 0.058 | 0.466 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.027 | 0.021 | 0.238 |
Total number of observations _reflns.pdbx_number_measured_all | 207286 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 33176 | 3372 | 2061 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 15.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.7 | 98.6 | 63.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.8 | 7.3 | 2.8 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.997 | 0.816 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5DA3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-08-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 50.0 - 1.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1974 / 0.2302 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5D7V |