3FBW
Structure of Rhodococcus rhodochrous haloalkane dehalogenase DhaA mutant C176Y
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X11 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-08-16 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.8158 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.678, 76.294, 93.098 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 100.000 - 1.230 |
| R-factor | 0.1369 |
| Rwork | 0.136 |
| R-free | 0.16700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bn6 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 0.028 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 1.250 |
| High resolution limit [Å] | 1.230 | 1.230 |
| Rmerge | 0.056 | 0.581 |
| Number of reflections | 88814 | |
| <I/σ(I)> | 25.6 | 4.2 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 7.4 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 294 | 0.08M bicine, 8% PEG 8000, 0.08M magnesium chloride, pH 9.0, VAPOR DIFFUSION, SITTING DROP, temperature 294K |
