4UR3
Crystal structure of the PCE reductive dehalogenase from S. multivorans P2(1) crystal form
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 | 2013-08-01 |
| Detector | RAYONICS |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.315, 110.601, 178.792 |
| Unit cell angles | 90.00, 95.91, 90.00 |
Refinement procedure
| Resolution | 48.763 - 2.235 |
| R-factor | 0.1812 |
| Rwork | 0.179 |
| R-free | 0.21770 |
| Structure solution method | SAD |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.966 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.800 | 2.320 |
| High resolution limit [Å] | 2.240 | 2.240 |
| Rmerge | 0.170 | 1.040 |
| Number of reflections | 137023 | |
| <I/σ(I)> | 12.3 | 2.6 |
| Completeness [%] | 98.5 | 84.8 |
| Redundancy | 12.1 | 10.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | VAPOUR DIFFUSION UNDER ANAEROBIC CONDITIONS (95% N2 / 5% H2), 50 MM TRIS-HCL PH 8.0, 15% PEG 3350, 0.2 M NAMALONATE |
