3O6R
Crystal Structure of 4-Chlorocatechol Dioxygenase from Rhodococcus opacus 1CP in complex with pyrogallol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 5.2R |
Synchrotron site | ELETTRA |
Beamline | 5.2R |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-10-13 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.000 |
Spacegroup name | P 63 2 2 |
Unit cell lengths | 89.650, 89.650, 312.310 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 10.000 - 2.600 |
R-factor | 0.2271 |
Rwork | 0.225 |
R-free | 0.31620 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.018 |
RMSD bond angle | 1.939 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 32.970 | 32.970 | 2.670 |
High resolution limit [Å] | 2.600 | 11.630 | 2.600 |
Rmerge | 0.103 | 0.073 | 0.150 |
Number of reflections | 19844 | 269 | 1288 |
<I/σ(I)> | 9.08 | 9.7 | 6.8 |
Completeness [%] | 82.8 | 75.4 | 74.8 |
Redundancy | 3.18 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 9 | 296 | ammonium sulphate, NaCl, TRIS, pH 9.0, vapor diffusion, temperature 296K |