6H7P
Reductive Aminase from Aspergillus terreus in complex with NADPH4, cyclohexanone and allyl amine
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 | 2017-03-12 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.206, 162.830, 49.681 |
| Unit cell angles | 90.00, 108.67, 90.00 |
Refinement procedure
| Resolution | 40.740 - 1.790 |
| R-factor | 0.24858 |
| Rwork | 0.247 |
| R-free | 0.27175 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6eod |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.316 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.070 | 1.830 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Rmerge | 0.060 | 0.330 |
| Rpim | 0.050 | 0.270 |
| Number of reflections | 52888 | 3236 |
| <I/σ(I)> | 10.5 | 2.5 |
| Completeness [%] | 95.8 | 99.8 |
| Redundancy | 3.8 | 4.1 |
| CC(1/2) | 0.990 | 0.940 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 100 mM Tris-HCl pH 8.5, 34% PEG 3350, 0.2M MgCl2 |
