4UR1
Crystal structure of the PCE reductive dehalogenase from S. multivorans in complex with dibromoethene
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-12-13 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 41 |
| Unit cell lengths | 73.703, 73.703, 185.264 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.335 - 1.649 |
| R-factor | 0.1353 |
| Rwork | 0.134 |
| R-free | 0.15730 |
| Structure solution method | SAD |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.163 |
| 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] | 47.300 | 1.710 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.100 | 1.500 |
| Number of reflections | 118228 | |
| <I/σ(I)> | 30 | 2.4 |
| Completeness [%] | 99.9 | 98.8 |
| Redundancy | 27.5 | 26.2 |
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 |
