5M8Y
PCE reductive dehalogenase from S. multivorans in complex with 3-chlorophenol
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 | 2014-12-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.9 |
Spacegroup name | P 41 |
Unit cell lengths | 73.783, 73.783, 185.233 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.352 - 1.857 |
R-factor | 0.1316 |
Rwork | 0.130 |
R-free | 0.16030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4uqu |
RMSD bond length | 0.007 |
RMSD bond angle | 0.918 |
Data reduction software | XDS (November 3, 2014) |
Data scaling software | XDS (November 3, 2014) |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.400 | 1.924 |
High resolution limit [Å] | 1.857 | 1.857 |
Rmerge | 0.054 | 0.373 |
Number of reflections | 80964 | |
<I/σ(I)> | 29.08 | 3.27 |
Completeness [%] | 97.0 | 78 |
Redundancy | 10.8 | 4.4 |
CC(1/2) | 0.995 | 0.851 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 15 percent PEG 3350, 200 mM sodium malonate, 2 percent benzamidineHCl, and 50 mM TrisHCl, pH 7.5 under an atmosphere of 95 percent N2, 5 percent H2 and less than 10 ppm oxygen |