5A9T
Imine Reductase from Amycolatopsis orientalis in complex with (R)- Methyltetrahydroisoquinoline
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 | 2014-10-18 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 79.999, 91.050, 90.976 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.100 - 1.500 |
| R-factor | 0.18256 |
| Rwork | 0.181 |
| R-free | 0.20828 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zgy |
| RMSD bond length | 0.027 |
| RMSD bond angle | 2.451 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0124) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.100 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.040 | 0.430 |
| Number of reflections | 50965 | |
| <I/σ(I)> | 22.4 | 2.8 |
| Completeness [%] | 87.5 | 57 |
| Redundancy | 6 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 9 | 0.2 M CALCIUM ACETATE, 0.1 M TRIS PH 9.0, 8% (W/V) PEG 550 MME, 8% (W/V) PEG 20K WITH PROTEIN AT A CONCENTRATION OF 20 MG PER ML |
