4UR0
Crystal structure of the PCE reductive dehalogenase from S. multivorans in complex with trichloroethene
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 | 2013-11-23 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 41 |
| Unit cell lengths | 73.956, 73.956, 185.421 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.548 - 1.798 |
| R-factor | 0.1374 |
| Rwork | 0.136 |
| R-free | 0.16490 |
| Structure solution method | SAD |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.117 |
| 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] | 45.500 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.150 | 1.250 |
| Number of reflections | 91944 | |
| <I/σ(I)> | 16 | 1.93 |
| Completeness [%] | 99.9 | 99.3 |
| Redundancy | 13.8 | 12.3 |
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, 2% BENZAMIDINE |
