3A8G
Crystal structure of Nitrile Hydratase mutant S113A complexed with Trimethylacetonitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2008-04-25 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.411, 60.268, 81.810 |
| Unit cell angles | 90.00, 124.92, 90.00 |
Refinement procedure
| Resolution | 19.010 - 1.110 |
| R-factor | 0.1425 |
| R-free | 0.16880 |
| Structure solution method | AB INITIO PHASING |
| RMSD bond length | 0.015 |
| RMSD bond angle | 0.029 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 1.110 |
| Rmerge | 0.042 |
| Number of reflections | 169475 |
| <I/σ(I)> | 14.7 |
| Completeness [%] | 94.0 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | VAPOR DIFFUSION, HANGING DROP |
