4GHE
Structure of Y257F variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-nitrocatechol at 1.60 Ang resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-12-11 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9801 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 110.513, 150.116, 96.169 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.300 - 1.600 |
| R-factor | 0.15663 |
| Rwork | 0.155 |
| R-free | 0.18612 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ojt |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.520 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.300 | 1.690 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.041 | 0.407 |
| Number of reflections | 207338 | |
| <I/σ(I)> | 12.8 | 2.1 |
| Completeness [%] | 98.8 | 99.1 |
| Redundancy | 3.3 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 13% PEG6000, 0.1M calcium chloride, 0.1M Tris-HCl. Cryoprotectant 25% PEG400. Ligand soaking: 2mM 4-nitrocatechol for 40min in anaerobic glovebox atmosphere prior to cryo-cooling in liquid nitrogen. , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
