4E46
Structure of Rhodococcus rhodochrous haloalkane dehalogenase DhaA in complex with 2-propanol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X12 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X12 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-03-25 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.033 |
| Spacegroup name | P 1 |
| Unit cell lengths | 42.646, 44.480, 46.334 |
| Unit cell angles | 115.39, 98.05, 109.40 |
Refinement procedure
| Resolution | 10.000 - 1.260 |
| R-factor | 0.1125 |
| Rwork | 0.113 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3fbw |
| RMSD bond length | 0.012 |
| RMSD bond angle | 0.027 |
| 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] | 50.000 | 1.310 |
| High resolution limit [Å] | 1.260 | 1.260 |
| Rmerge | 0.037 | 0.113 |
| Number of reflections | 65492 | |
| <I/σ(I)> | 29.9 | 6.8 |
| Completeness [%] | 94.3 | 90.2 |
| Redundancy | 2.4 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 100 mM sodium acetate, 24% PEG4000, 11% 2-propanol, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
