4DXH
Horse liver alcohol dehydrogenase complexed with NAD+ and 2,2,2-trifluoroethanol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-24 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 1 |
| Unit cell lengths | 44.250, 51.160, 92.530 |
| Unit cell angles | 91.91, 103.02, 109.90 |
Refinement procedure
| Resolution | 20.000 - 1.120 |
| R-factor | 0.12663 |
| Rwork | 0.127 |
| R-free | 0.14672 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hld |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.636 |
| 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 | 1.160 |
| High resolution limit [Å] | 1.120 | 1.120 |
| Rmerge | 0.046 | 0.365 |
| Number of reflections | 267668 | |
| <I/σ(I)> | 9.7 | 2.1 |
| Completeness [%] | 94.3 | 91.4 |
| Redundancy | 4 | 4 |
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+, 100 MM 2,2,2-TRIFLUOROETHANOL, 12 TO 25 % 2-METHYL-2,4-PENTANEDIOL, TEMPERATURE 278K, MICRODIALYSIS |
