6EOH
Reductive Aminase from Aspergillus terreus in complex with NADPH and ethyl levulinate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 120 |
| Detector technology | PIXEL |
| Collection date | 2016-09-30 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.950, 162.954, 48.155 |
| Unit cell angles | 90.00, 106.84, 90.00 |
Refinement procedure
| Resolution | 81.480 - 1.850 |
| R-factor | 0.21911 |
| Rwork | 0.217 |
| R-free | 0.25539 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5g6s |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.856 |
| Data reduction software | xia2 |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 81.480 | 1.890 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.050 | 0.600 |
| Rpim | 0.040 | 0.520 |
| Number of reflections | 48258 | 2962 |
| <I/σ(I)> | 13 | 2.3 |
| Completeness [%] | 99.0 | 100 |
| Redundancy | 4 | 4.1 |
| CC(1/2) | 1.000 | 0.880 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 50 mM Tris-HCl pH 7.5; 25% PEG 3350; 0.2 M MgCl2; 2mM NADPH; 5mM ester ligand |
