3A8H
Crystal structure of Nitrile Hydratase mutant S113A complexed with Trimethylacetamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2008-06-06 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.606, 60.012, 81.499 |
| Unit cell angles | 90.00, 125.14, 90.00 |
Refinement procedure
| Resolution | 28.090 - 1.660 |
| R-factor | 0.17408 |
| Rwork | 0.173 |
| R-free | 0.19962 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ahj |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.254 |
| 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] | 1.660 |
| Rmerge | 0.038 |
| Number of reflections | 52970 |
| <I/σ(I)> | 13.9 |
| Completeness [%] | 99.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | VAPOR DIFFUSION, HANGING DROP |
