3MV4
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 | 2009-04-15 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 128.311, 140.487, 168.061 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.600 - 1.590 |
| R-factor | 0.148 |
| Rwork | 0.146 |
| R-free | 0.16700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | A TRUNCATED MODEL MADE FROM PDB ID = 2PCD |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.436 |
| 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 | 1.620 |
| High resolution limit [Å] | 1.590 | 1.590 |
| Rmerge | 0.043 | 0.291 |
| Number of reflections | 199921 | |
| <I/σ(I)> | 20.7 | 4.6 |
| Completeness [%] | 99.5 | 97.2 |
| Redundancy | 5.4 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 277 | 1.5-1.8 M ammonium sulfate, 2-5 mM beta-mercaptoethanol, and 40-60 mM TRIS-HCl pH 8.5 , VAPOR DIFFUSION, HANGING DROP, temperature 277K |
