5KCP
horse liver S48T alcohol dehydrogenase complexed with NAD and pentafluorobenzyl alcohol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-06-16 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 |
| Unit cell lengths | 44.440, 51.590, 92.560 |
| Unit cell angles | 91.87, 103.06, 110.33 |
Refinement procedure
| Resolution | 19.400 - 1.100 |
| R-factor | 0.11784 |
| Rwork | 0.118 |
| R-free | 0.13805 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dwv |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.726 |
| 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] | 19.400 | 1.140 |
| High resolution limit [Å] | 1.100 | 1.100 |
| Rmerge | 0.061 | 0.185 |
| Number of reflections | 270420 | |
| <I/σ(I)> | 15.5 | 5.1 |
| Completeness [%] | 89.3 | 56.7 |
| Redundancy | 5.52 | 3.5 |
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+, 100 mM 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, 12 TO 25 % 2-METHYL-2,4-PENTANEDIOL |
