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 |
