5MA0
PCE reductive dehalogenase from S. multivorans in complex with 2,6-dichlorophenol
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 | 2014-10-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.9 |
| Spacegroup name | P 41 |
| Unit cell lengths | 73.577, 73.577, 184.480 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.992 - 1.900 |
| R-factor | 0.1376 |
| Rwork | 0.136 |
| R-free | 0.16720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4uqu |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.930 |
| 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] | 31.000 | 1.968 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.066 | 0.800 |
| Number of reflections | 76268 | |
| <I/σ(I)> | 32.33 | 2.69 |
| Completeness [%] | 99.0 | 96 |
| Redundancy | 14.1 | 9.4 |
| CC(1/2) | 1.000 | 0.774 |
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 |
