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 |
