2IGA
Structure of Homoprotocatechuate 2,3-Dioxygenase from B. fuscum in complex with reactive intermediates formed via in crystallo reaction with 4-nitrocatechol at low oxygen concentrations.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 4.2.2 |
Synchrotron site | ALS |
Beamline | 4.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-05-20 |
Detector | NOIR-1 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 110.678, 153.022, 96.389 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.700 - 1.950 |
Rwork | 0.185 |
R-free | 0.24500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1f1x |
RMSD bond length | 0.018 |
RMSD bond angle | 1.671 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | CCP4 ((MOLREP)) |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 52.700 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.095 | 0.379 |
Number of reflections | 105058 | |
<I/σ(I)> | 5.4 | 1.9 |
Completeness [%] | 87.8 | 91.6 |
Redundancy | 2.08 | 2.16 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 292 | 18% PEG8000, 0.2 M calcium acetate, 0.1 M sodium cacodylate. Prior to freezing in liquid nitrogen, crystals were sequentially transferred into mother liquor solutions containing 5, 10, 15, and then 20% glycerol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K, pH 6.50 |