3NW4
Crystal Structure of Salicylate 1,2-dioxygenase G106A mutant from Pseudoaminobacter salicylatoxidans in complex with gentisate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X13 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-12-16 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.8123 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 76.500, 86.890, 166.830 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.000 |
| R-factor | 0.1606 |
| Rwork | 0.158 |
| R-free | 0.20210 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2phd |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.563 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.19) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 83.415 | 19.600 | 2.110 |
| High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
| Rmerge | 0.065 | 0.025 | 0.414 |
| Total number of observations | 4821 | 18737 | |
| Number of reflections | 37295 | ||
| <I/σ(I)> | 15 | 12.7 | 1.8 |
| Completeness [%] | 98.7 | 93.3 | 98 |
| Redundancy | 4.2 | 4 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 277 | 8% PEG10000, pH 8.0, vapor diffusion, temperature 277K |
