1HET
atomic X-ray structure of liver alcohol dehydrogenase containing a hydroxide adduct to NADH
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE BW7B |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | BW7B |
Temperature [K] | 120 |
Detector technology | IMAGE PLATE |
Detector | MARRESEARCH X-RAY RESEARCH |
Spacegroup name | P 1 |
Unit cell lengths | 51.100, 44.400, 94.000 |
Unit cell angles | 104.60, 101.50, 70.50 |
Refinement procedure
Resolution | 20.000 - 1.150 |
R-factor | 0.123 |
Rwork | 0.118 |
R-free | 0.13500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ohx |
RMSD bond length | 0.015 |
RMSD bond angle | 0.034 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.120 |
High resolution limit [Å] | 1.100 | 1.100 |
Rmerge | 0.054 | 0.380 |
Total number of observations | 684025 * | |
Number of reflections | 267243 | |
<I/σ(I)> | 13.1 | 2 |
Completeness [%] | 94.5 | 89.7 |
Redundancy | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | unknown * | 8.2 | pH 8.20 |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | 1 | PEG400 | 20 (%) | |
2 | 1 | 1 | Tris-HCl | 0.05 (M) | |
3 | 1 | 1 | MPD | 0.5 (%) |