2HKM
Crystal structure of the Schiff base intermediate in the reductive half-reaction of aromatic amine dehydrogenase (AADH) with phenylethylamine.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.93 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 70.398, 89.109, 80.082 |
| Unit cell angles | 90.00, 90.47, 90.00 |
Refinement procedure
| Resolution | 15.000 - 1.500 |
| Rwork | 0.159 |
| R-free | 0.19100 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.257 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.632 | 1.380 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.093 | 0.420 |
| Total number of observations | 76282 | |
| Number of reflections | 155952 | |
| <I/σ(I)> | 5 | 1.5 |
| Completeness [%] | 98.9 | 99.9 |
| Redundancy | 3.4 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 292 | PEG 2000 MME, AMMONIUM SULPHATE, SODIUM CACODYLATE, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
