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 |