4D3S
Imine reductase from Nocardiopsis halophila
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 PIXEL |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 141.170, 153.920, 105.570 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 67.570 - 2.240 |
R-factor | 0.23199 |
Rwork | 0.230 |
R-free | 0.26577 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3zgy |
RMSD bond length | 0.013 |
RMSD bond angle | 1.656 |
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] | 67.570 | 2.470 |
High resolution limit [Å] | 2.390 | 2.390 |
Rmerge | 0.070 | 0.550 |
Number of reflections | 94683 | |
<I/σ(I)> | 15.1 | 3.6 |
Completeness [%] | 99.8 | 100 |
Redundancy | 6.8 | 7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.5 | 18% (W/V) PEG 3350; 0. 2 M MGCL2; 0.1M BIS-TRIS PROPANE PH 5.5; 1% (W/V) N-OCTYL-BETA-D-OCTYLPYRANOSIDE |