3AUJ
Structure of diol dehydratase complexed with glycerol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL41XU |
| Synchrotron site | SPring-8 |
| Beamline | BL41XU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2001-11-09 |
| Detector | MAR CCD 165 mm |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 190.610, 196.800, 77.360 |
| Unit cell angles | 90.00, 95.03, 90.00 |
Refinement procedure
| Resolution | 40.340 - 2.100 |
| R-factor | 0.186 |
| Rwork | 0.186 |
| R-free | 0.19100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1egm |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.300 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.140 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.064 | 0.350 |
| Number of reflections | 157499 | |
| <I/σ(I)> | 16.45 | 2.99 |
| Completeness [%] | 95.6 | 84.7 |
| Redundancy | 3.4 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 277 | 14-18%(W/V) PEG 6000, 0.23-0.25M AMMONIUM SULFATE, 0.02M TRIS-HCL, 0.2%(W/V) LDAO, pH 8.0, VAPOR DIFFUSION, temperature 277K |
