6S42
The double mutant(Ile44Leu+Gln102His) of haloalkane dehalogenase DbeA from Bradyrhizobium elkanii USDA94 with an eliminated halide-binding site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-09-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 128.945, 63.950, 46.053 |
| Unit cell angles | 90.00, 106.27, 90.00 |
Refinement procedure
| Resolution | 41.960 - 1.400 |
| R-factor | 0.1404 |
| Rwork | 0.140 |
| R-free | 0.15220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4k2a |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.873 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.960 | 1.430 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.049 | 0.260 |
| Number of reflections | 68322 | 4609 |
| <I/σ(I)> | 12.72 | 3.19 |
| Completeness [%] | 96.1 | 92.17 |
| Redundancy | 2.18 | 2.2 |
| CC(1/2) | 0.990 | 0.922 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | PEG 3350, MgCl2, Tris-HCl 7.5 |
