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 |
