3MFL
Axial Ligand Swapping In Double Mutant Maintains Intradiol-cleavage Chemistry in Protocatechuate 3,4-Dioxygenase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-BM |
Synchrotron site | APS |
Beamline | 19-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-11-24 |
Detector | SBC-3 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 128.319, 140.769, 168.183 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 23.870 - 1.780 |
R-factor | 0.159 |
Rwork | 0.157 |
R-free | 0.18500 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.404 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.810 |
High resolution limit [Å] | 1.780 | 1.780 |
Rmerge | 0.066 | 0.408 |
Number of reflections | 145553 | |
<I/σ(I)> | 10.6 | 3.96 |
Completeness [%] | 99.8 | 100 |
Redundancy | 6.3 | 6.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.5 | 277 | 1.5-1.8 M ammonium sulfate, 40-60 mM Tris buffer pH 8.5, 5 mM BME, with varying ML to enzyme ratios 1:2 to 4:1, VAPOR DIFFUSION, HANGING DROP, temperature 277K |