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 |