3O5U
Crystal Structure of 4-Chlorocatechol Dioxygenase from Rhodococcus opacus 1CP in complex with protocatechuate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X12 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X12 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-12-16 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 63 |
| Unit cell lengths | 87.310, 87.310, 185.921 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 2.350 |
| R-factor | 0.1688 |
| Rwork | 0.166 |
| R-free | 0.21560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1s9a |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.630 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.21) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 92.960 | 43.644 | 2.480 |
| High resolution limit [Å] | 2.350 | 7.430 | 2.350 |
| Rmerge | 0.121 | 0.053 | 0.504 |
| Total number of observations | 6565 | 29536 | |
| Number of reflections | 33380 | ||
| <I/σ(I)> | 14.4 | 10 | 1.2 |
| Completeness [%] | 100.0 | 98.6 | 100 |
| Redundancy | 6.2 | 6.1 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 9 | 296 | ammonium sulphate, NaCl, TRIS, pH 9.0, vapor diffusion, temperature 296K |
