5CDG
I220F horse liver alcohol dehydrogenase complexed with NAD and pentafluorobenzyl alcohol
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 | 2009-01-28 |
Detector | NOIR-1 |
Wavelength(s) | 0.80 |
Spacegroup name | P 1 |
Unit cell lengths | 44.260, 51.380, 92.390 |
Unit cell angles | 91.75, 103.10, 109.36 |
Refinement procedure
Resolution | 20.000 - 1.400 |
R-factor | 0.14237 |
Rwork | 0.142 |
R-free | 0.18709 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dwv |
RMSD bond length | 0.015 |
RMSD bond angle | 1.775 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.430 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.065 | 0.474 |
Number of reflections | 119994 | |
<I/σ(I)> | 7.9 | 1.8 |
Completeness [%] | 82.9 | 83.3 |
Redundancy | 3.48 | 3.52 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICRODIALYSIS | 7 | 278 | 50 mM ammonium N-[tris(hydroxymethyl)methyl]-2-aminoethanesulfonate, 0.25 mM EDTA, pH 6.7 (at 25 C), 1.0 mM NAD+, 10 mM 2,3,4,5,6-pentafluorbenzyl alcohol, 16 to 25 % 2-methyl-2,4-pentanediol, 10 mg/ml protein in dialysis bag. |