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 |