5KJC
V222I 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 | 2008-12-03 |
| Detector | NOIR-1 |
| Wavelength(s) | 0.827 |
| Spacegroup name | P 1 |
| Unit cell lengths | 44.230, 51.250, 92.550 |
| Unit cell angles | 92.02, 103.01, 109.88 |
Refinement procedure
| Resolution | 20.000 - 1.200 |
| R-factor | 0.12877 |
| Rwork | 0.129 |
| R-free | 0.16809 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dwv |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.928 |
| 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 | 1.240 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.076 | 0.540 |
| Number of reflections | 216331 | |
| <I/σ(I)> | 11.9 | 2.3 |
| Completeness [%] | 93.6 | 72 |
| Redundancy | 6.88 | 6.3 |
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+, 10 MM 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, 12 TO 35 % 2-METHYL-2,4-PENTANEDIOL |
