3WVE
Crystal structure of Nitrile Hydratase mutant bR56K complexed with Trimethylacetonitrile, before photo-activation
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 | 2010-03-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.742, 59.829, 81.464 |
| Unit cell angles | 90.00, 125.21, 90.00 |
Refinement procedure
| Resolution | 29.910 - 1.570 |
| R-factor | 0.13247 |
| Rwork | 0.130 |
| R-free | 0.17069 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.021 |
| RMSD bond angle | 1.960 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 1.570 |
| Number of reflections | 61692 |
| Completeness [%] | 98.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 20% PEG 8000, 0.3M magnesium chloride, 0.1M Tris-HCl pH7.5 , VAPOR DIFFUSION, HANGING DROP, temperature 293K |
