5OCM
Imine Reductase from Streptosporangium roseum in complex with NADP+ and 2,2,2-trifluoroacetophenone hydrate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 120 |
Detector technology | PIXEL |
Collection date | 2017-04-23 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.97950 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 92.811, 152.434, 251.598 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 125.800 - 1.810 |
R-factor | 0.16947 |
Rwork | 0.168 |
R-free | 0.19573 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3zhb |
RMSD bond length | 0.018 |
RMSD bond angle | 1.828 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 125.800 | 1.840 |
High resolution limit [Å] | 1.810 | 1.810 |
Rmerge | 0.110 | 0.850 |
Rpim | 0.060 | 0.480 |
Number of reflections | 161732 | 7938 |
<I/σ(I)> | 13.7 | |
Completeness [%] | 100.0 | |
Redundancy | 8.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1 M Tris-HCl pH 8.0; 20% PEG 6000; 0.2 M MgCl2 |