3T63
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 | 2009-10-24 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.98 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 128.119, 140.618, 167.879 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.090 - 1.540 |
R-factor | 0.1562 |
Rwork | 0.155 |
R-free | 0.17780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2PCD CHAINS A/M B/N C/O |
RMSD bond length | 0.011 |
RMSD bond angle | 1.346 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.570 |
High resolution limit [Å] | 1.540 | 4.180 | 1.540 |
Rmerge | 0.049 | 0.028 | 0.423 |
Number of reflections | 218848 | ||
<I/σ(I)> | 18.6 | ||
Completeness [%] | 99.1 | 94.7 | 98.5 |
Redundancy | 5.5 | 5.2 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | 1.5-1.8 M ammonium sulfate, 5 mM BME, 40-60 mM Tris, pH 8.5, varying ML:ENZ ratios from 1:2 to 4:1, VAPOR DIFFUSION, HANGING DROP, temperature 277K |