7FJL
Crystal Structure of phthalate dioxygenase from Comamonas testosteroni KF1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-17 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.965 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 178.248, 121.375, 161.533 |
| Unit cell angles | 90.00, 100.95, 90.00 |
Refinement procedure
| Resolution | 158.590 - 2.110 |
| R-factor | 0.1686 |
| Rwork | 0.166 |
| R-free | 0.21950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7fhr |
| RMSD bond length | 0.011 |
| RMSD bond angle | 2.046 |
| Data reduction software | DIALS |
| Data scaling software | xia2 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 158.590 | 2.150 |
| High resolution limit [Å] | 2.110 | 2.110 |
| Number of reflections | 191985 | 9011 |
| <I/σ(I)> | 3.9 | |
| Completeness [%] | 99.0 | 94 |
| Redundancy | 1.8 | |
| CC(1/2) | 0.968 | 0.828 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | PEG4000, magnesium chloride, calcium chloride, sodium potassium tartrate |
