3ECK
Structure of E323L Homoprotocatechuate 2,3-dioxygenase from Brevibacterium fuscum in complex with putative O-O bond cleavage intermediate formed via in crystallo reaction with 4-sulfonyl catechol at low oxygen concentrations
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 | 2007-06-17 |
Detector | SBC-3 |
Wavelength(s) | 0.97903 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 110.735, 163.176, 101.373 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.200 - 1.600 |
R-factor | 0.17521 |
Rwork | 0.174 |
R-free | 0.19767 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB ID 2IG9 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.297 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.000 | 1.660 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.052 | 0.342 |
Number of reflections | 222399 | |
<I/σ(I)> | 19.22 | 3.067 |
Completeness [%] | 92.4 | 73.2 |
Redundancy | 4.1 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 292 | 18% PEG8000, 0.1M Ca acetate, 0.1M Na cacodylate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K |