4UR2
Crystal structure of the PCE reductive dehalogenase from S. multivorans in complex with iodide
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 | 2013-11-11 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 41 |
| Unit cell lengths | 73.243, 73.243, 184.154 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.047 - 2.096 |
| R-factor | 0.1442 |
| Rwork | 0.142 |
| R-free | 0.18590 |
| Structure solution method | SAD |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.159 |
| 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] | 47.100 | 2.170 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.240 | |
| Number of reflections | 56502 | |
| <I/σ(I)> | 17.6 | 2.3 |
| Completeness [%] | 99.8 | 98.2 |
| Redundancy | 27.3 | 26.8 |
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 |
