5KCZ
horse liver S48T 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 | 2008-02-01 |
Detector | NOIR-1 |
Wavelength(s) | 0.827 |
Spacegroup name | P 1 |
Unit cell lengths | 44.400, 51.380, 92.290 |
Unit cell angles | 91.97, 103.03, 110.28 |
Refinement procedure
Resolution | 20.000 - 1.140 |
R-factor | 0.12613 |
Rwork | 0.126 |
R-free | 0.14788 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dwv |
RMSD bond length | 0.015 |
RMSD bond angle | 1.839 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0151) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.170 |
High resolution limit [Å] | 1.140 | 1.140 |
Rmerge | 0.047 | 0.372 |
Number of reflections | 244846 | |
<I/σ(I)> | 13.8 | |
Completeness [%] | 90.7 | 54.6 |
Redundancy | 3.72 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICRODIALYSIS | 7 | 278 | 50 mM ammonium N-[tris(hydroxymethyl)methyl]-2-aminomethane sulfonate, pH 7.0 (pH 6.7 at 25 C), 0.25 mM EDTA, 10 mg/ml protein, 1 mM NAD+, 100 mM trifluoroethanol, 12-25 % 2-methyl-2,4-pentanediol |