3FX4
Porcine aldehyde reductase in ternary complex with inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-12-12 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.773354 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 67.350, 67.350, 246.250 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.040 - 1.990 |
| R-factor | 0.19432 |
| Rwork | 0.192 |
| R-free | 0.24647 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cv7 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.545 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.570 | 2.100 |
| High resolution limit [Å] | 1.990 | 1.990 |
| Rmerge | 0.525 | |
| Number of reflections | 23667 | |
| <I/σ(I)> | 26.8 | 8.3 |
| Completeness [%] | 97.8 | 99.7 |
| Redundancy | 19.7 | 18.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 295 | 2M ammonium sulphate, 0.1M tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K |
