2XAA
Alcohol dehydrogenase ADH-'A' from Rhodococcus ruber DSM 44541 at pH 8.5 in complex with NAD and butane-1,4-diol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 287 |
| Detector technology | CCD |
| Collection date | 2009-09-10 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 65.674, 105.100, 109.176 |
| Unit cell angles | 90.00, 91.27, 90.00 |
Refinement procedure
| Resolution | 109.150 - 2.800 |
| R-factor | 0.1916 |
| Rwork | 0.188 |
| R-free | 0.25756 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3jv7 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.635 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 109.500 | 2.870 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.100 | 0.360 |
| Number of reflections | 34356 | |
| <I/σ(I)> | 7.5 | 2 |
| Completeness [%] | 9.0 | 87.3 |
| Redundancy | 3.6 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 100 MM BISTRIS PROPANE BUFFER PH 8.5, 20% (W/V) PEG MW 4000, 5 MM CDCL2, 6% V/V 2-PROPANOL, 5% (V/V) 1, 4-BUTANEDIOL. PROTEIN AT 10 MG/ML |
