1QV7
HORSE LIVER ALCOHOL DEHYDROGENASE HIS51GLN/LYS228ARG MUTANT COMPLEXED WITH NAD+ AND 2,3-DIFLUOROBENZYL ALCOHOL
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX II BEAMLINE I711 |
| Synchrotron site | MAX II |
| Beamline | I711 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 1998-08-25 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.030 |
| Spacegroup name | P 1 |
| Unit cell lengths | 44.050, 50.962, 92.466 |
| Unit cell angles | 91.61, 103.03, 109.86 |
Refinement procedure
| Resolution | 20.000 - 1.800 |
| R-factor | 0.17845 |
| Rwork | 0.177 |
| R-free | 0.22200 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hld |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.800 * |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.110 | 0.390 * |
| Total number of observations | 132501 * | |
| Number of reflections | 67918 | |
| <I/σ(I)> | 7.3 | 2.72 |
| Completeness [%] | 95.1 | 94.5 * |
| Redundancy | 1.95 | 2.06 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | dialysis | 7 | 5 * | 50 mM ammonium N-[tris(hydroxymethyl)methyl)]-2-aminoethanesulfonate buffer, 1 mM NAD+, 10 mM 2,3-difluorobenzyl alcohol, 2-methyl-2,4-pentanediol, pH 7.0, dialysis, temperature 278K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | 1 | enzyme | 10 (mg/ml) | |
| 2 | 1 | 1 | TES | 50 (mM) | pH7.0 |
| 3 | 1 | 1 | NAD+ | 1 (mM) | |
| 4 | 1 | 1 | 2,3-difluorobenzyl alcohol | 10 (mM) |
