6OWM
Horse liver F93W alcohol dehydrogenase complexed with NAD and pentafluorobenzyl alcohol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-06-16 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 |
| Unit cell lengths | 44.470, 51.440, 92.560 |
| Unit cell angles | 92.09, 102.95, 110.25 |
Refinement procedure
| Resolution | 19.620 - 1.100 |
| R-factor | 0.12402 |
| Rwork | 0.124 |
| R-free | 0.14059 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6o91 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.843 |
| 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] | 19.620 | 19.620 | 1.140 |
| High resolution limit [Å] | 1.100 | 2.370 | 1.100 |
| Rmerge | 0.075 | 0.062 | 0.280 |
| Rmeas | 0.082 | 0.069 | 0.329 |
| Total number of observations | 1394329 | 172276 | 59197 |
| Number of reflections | 267734 | 27449 | 17194 |
| <I/σ(I)> | 11.4 | 21 | 3.1 |
| Completeness [%] | 88.6 | 90.8 | 56.8 |
| Redundancy | 5.15 | 6.05 | 3.44 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICRODIALYSIS | 7 | 298 | 10 mg/ml protein, 50 mM ammonium N-[tris(hydroxymethyl)methyl]-2-aminoethane sulfonate, 0.25 mM EDTA, pH 6.7 at 25 deg C, 1 mM NAD+, 10 mM 2,3,4,5,6-pentafluorobenzyl alcohol, 14 to 25 % 2-methyl-2,4-pentanediol |
