| 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 RU300 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2015-05-21 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54056 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (phenix.refine: 1.9_1692) |
| 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} | 36.781 63.701 119.575 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54056 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 16.600 | 16.600 | 1.880 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.850 | 4.980 | 1.850 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.127 | 0.066 | 0.608 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.141 | 0.073 | 0.731 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.059 | 0.030 | 0.397 |
Total number of observations _reflns.pdbx_number_measured_all | 106215 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 21553 | 1177 | 782 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 87.0 | 85.8 | 64.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.9 | 5.0 | 2.8 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.990 | 0.526 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5BR1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-05-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 16.5 - 1.850 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1827 / 0.2828 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2IOY |