3TH1
Crystal structure of chlorocatechol 1,2-dioxygenase from Pseudomonas putida
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE W01B-MX2 |
| Synchrotron site | LNLS |
| Beamline | W01B-MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-06-22 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.459 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 97.570, 97.570, 423.600 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 54.178 - 3.400 |
| R-factor | 0.2318 |
| Rwork | 0.227 |
| R-free | 0.27870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2boy |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.998 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER (wizard) |
| Refinement software | PHENIX ((phenix.refine: 1.7.1_743)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.830 | 3.580 |
| High resolution limit [Å] | 3.400 | 3.400 |
| Rmerge | 0.213 | 0.692 |
| Number of reflections | 17523 | |
| <I/σ(I)> | 9.6 | 3.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 8.6 | 8.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 14% PEG 8000 and 0.2 M magnesium acetate tetrahydrated, VAPOR DIFFUSION, SITTING DROP, temperature 294K |
