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 |