4D3D
Structure of Imine Reductase BcSIRED from Bacillus cereus BAG3X2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 120 |
Detector technology | PIXEL |
Collection date | 2014-05-23 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 55.777, 59.593, 214.867 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 107.430 - 1.710 |
R-factor | 0.17959 |
Rwork | 0.178 |
R-free | 0.20988 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3zgy |
RMSD bond length | 0.022 |
RMSD bond angle | 2.061 |
Data reduction software | xia2 |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 32.450 | 1.740 |
High resolution limit [Å] | 1.710 | 1.710 |
Rmerge | 0.060 | 0.600 |
Number of reflections | 77781 | |
<I/σ(I)> | 17.7 | 2.6 |
Completeness [%] | 99.1 | 96.8 |
Redundancy | 6.6 | 6.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | 25% (W/V) PEG 3350; 0.2M MGCL2; 0.1M HEPES PH 7.5; PROTEIN AT 50 MG ML-1 |