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 |