4DWV
Horse alcohol dehydrogenase complexed with NAD+ and 2,3,4,5,6-pentafluorobenzyl alcohol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-03-09 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 |
| Unit cell lengths | 44.290, 51.440, 92.490 |
| Unit cell angles | 91.72, 103.09, 110.11 |
Refinement procedure
| Resolution | 20.000 - 1.140 |
| R-factor | 0.12406 |
| Rwork | 0.124 |
| R-free | 0.14373 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hld |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.673 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.180 |
| High resolution limit [Å] | 1.140 | 1.140 |
| Rmerge | 0.065 | 0.264 |
| Number of reflections | 253394 | |
| <I/σ(I)> | 12.9 | 3.2 |
| Completeness [%] | 93.7 | 84.5 |
| Redundancy | 4.75 | 3.74 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICRODIALYSIS | 6.7 | 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 25 % 2-methyl-2,4-pentanediol, MICRODIALYSIS, temperature 278k |
