5M8X
PCE reductive dehalogenase from S. multivorans in complex with 2,4,5-trichlorophenol
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 | 73.766, 73.766, 185.010 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.314 - 1.869 |
R-factor | 0.1299 |
Rwork | 0.128 |
R-free | 0.15900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4uqu |
RMSD bond length | 0.008 |
RMSD bond angle | 0.950 |
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] | 47.320 | 1.936 |
High resolution limit [Å] | 1.869 | 1.869 |
Rmerge | 0.058 | 0.288 |
Number of reflections | 78564 | |
<I/σ(I)> | 26.74 | 4.02 |
Completeness [%] | 97.0 | 75 |
Redundancy | 11.2 | 5.3 |
CC(1/2) | 0.999 | 0.927 |
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 |