5KJ6
V197I 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 | 2008-01-01 |
| Detector | NOIR-1 |
| Wavelength(s) | 0.827 |
| Spacegroup name | P 1 |
| Unit cell lengths | 44.470, 51.650, 92.680 |
| Unit cell angles | 91.92, 103.01, 110.17 |
Refinement procedure
| Resolution | 20.000 - 1.140 |
| R-factor | 0.13654 |
| Rwork | 0.136 |
| R-free | 0.16415 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dwv |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.194 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.180 |
| High resolution limit [Å] | 1.140 | 1.140 |
| Rmerge | 0.047 | 0.384 |
| Number of reflections | 234800 | |
| <I/σ(I)> | 14.8 | 2.3 |
| Completeness [%] | 86.0 | 51.1 |
| Redundancy | 3.43 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICRODIALYSIS | 7 | 278 | 50 MM AMMONIUM N-[TRIS(HYDROXYMETHYL) METHYL]-2-AMINOETHANE SULFONATE, PH 6.7 (AT 25 C), 0.25 MM EDTA, 10 MG/ML PROTEIN, 1 MM NAD+, 19 MM 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, 12 TO 25 % 2-METHYL-2,4-PENTANEDIOL |
