5OBI
PCE reductive dehalogenase from S. multivorans with 5-METHOXYBENZIMIDAZOLYL-NORCOBAMIDE cofactor
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 | 2016-09-02 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 41 |
Unit cell lengths | 73.585, 73.585, 185.284 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.793 - 1.599 |
R-factor | 0.1518 |
Rwork | 0.151 |
R-free | 0.17230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4uqu |
RMSD bond length | 0.007 |
RMSD bond angle | 0.927 |
Data reduction software | XDS (Nov 1, 2016) |
Data scaling software | XDS (Nov 1, 2016) |
Phasing software | PHENIX ((1.11.1_2575)) |
Refinement software | PHENIX ((1.11.1_2575)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.800 | 1.656 |
High resolution limit [Å] | 1.599 | 1.599 |
Rmerge | 0.098 | 1.565 |
Rmeas | 0.435 | |
Rpim | 0.027 | |
Number of reflections | 129127 | 12767 |
<I/σ(I)> | 19 | 1.69 |
Completeness [%] | 99.9 | 99.5 |
Redundancy | 13.8 | 13.6 |
CC(1/2) | 1.000 | 0.875 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 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 |