3O3O
(R)-2-hydroxyisocaproyl-CoA dehydratase in complex with (R)-2-hydroxyisocaproate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-07-24 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 65.309, 85.584, 149.508 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.072 - 2.000 |
| R-factor | 0.2064 |
| Rwork | 0.204 |
| R-free | 0.25710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3o3m |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.347 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.5_2)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.100 |
| High resolution limit [Å] | 1.994 | 1.994 |
| Number of reflections | 55143 | |
| <I/σ(I)> | 9.25 | 3.04 |
| Completeness [%] | 96.0 | 88.9 |
| Redundancy | 3.6 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 290 | The dehydratase was cocrystallized by incubation with 5 mM (R)-2-hydroxyisocaproate 10 minutes prior to crystallization. Reservoir solution: 23 % PEG 3350, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
