5MA1
PCE reductive dehalogenase from S. multivorans in complex with 2,4,6-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 | 2014-09-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.9 |
Spacegroup name | P 41 |
Unit cell lengths | 73.461, 73.461, 179.365 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.730 - 2.498 |
R-factor | 0.1571 |
Rwork | 0.154 |
R-free | 0.21980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4uqu |
RMSD bond length | 0.011 |
RMSD bond angle | 1.143 |
Data reduction software | XDS (January 10, 2014) |
Data scaling software | XDS (January 10, 2014) |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.400 | 2.588 |
High resolution limit [Å] | 2.498 | 2.498 |
Rmerge | 0.204 | 1.840 |
Number of reflections | 32816 | |
<I/σ(I)> | 17.9 | 1.59 |
Completeness [%] | 100.0 | 99.5 |
Redundancy | 15 | 14.1 |
CC(1/2) | 0.997 | 0.551 |
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 |