6OWP
Horse liver F93W alcohol dehydrogenase complexed with NAD and trifluoroethanol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 4.2.2 |
| Synchrotron site | ALS |
| Beamline | 4.2.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-02-03 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.827 |
| Spacegroup name | P 1 |
| Unit cell lengths | 44.280, 51.200, 92.310 |
| Unit cell angles | 92.12, 102.98, 110.04 |
Refinement procedure
| Resolution | 19.970 - 1.140 |
| R-factor | 0.1221 |
| Rwork | 0.122 |
| R-free | 0.14210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6owm |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.893 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK (9.9.9.8L) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.970 | 19.970 | 1.180 |
| High resolution limit [Å] | 1.140 | 2.450 | 1.140 |
| Rmerge | 0.049 | 0.033 | 0.256 |
| Rmeas | 0.057 | 0.039 | 0.302 |
| Total number of observations | 914787 | 98255 | 54912 |
| Number of reflections | 244957 | 26280 | 15798 |
| <I/σ(I)> | 12.2 | 36 | 3.4 |
| Completeness [%] | 91.2 | 97.9 | 58.8 |
| Redundancy | 3.71 | 3.64 | 3.44 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICRODIALYSIS | 7 | 298 | 50 mM ammonium N-[tris(hydroxymethyl)methyl]-2-aminoethanne sulfonate, pH 6.7 (at 25 deg C), 0,25 mM EDTA, 10 mg/ml protein, 1 mM NAD+, 100 mM 2,2,2-trifluoroethanol, 12-15 % 2-methyl-2,4-pentanediol |
