3X26
Crystal structure of Nitrile Hydratase mutant bR56K complexed with Trimethylacetonitrile, photo-activated for 5 min
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-1A |
| Synchrotron site | Photon Factory |
| Beamline | BL-1A |
| Temperature [K] | 95 |
| Detector technology | PIXEL |
| Collection date | 2012-06-01 |
| Detector | DECTRIS PILATUS 2M-F |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.861, 59.953, 81.594 |
| Unit cell angles | 90.00, 125.08, 90.00 |
Refinement procedure
| Resolution | 24.670 - 1.340 |
| R-factor | 0.17417 |
| Rwork | 0.173 |
| R-free | 0.19423 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.028 |
| RMSD bond angle | 2.525 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.360 |
| High resolution limit [Å] | 1.340 | 1.340 |
| Number of reflections | 97343 | |
| Completeness [%] | 96.6 | 96.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 293 | 20% PEG 8000, 0.3M MgCl2, 0.1M Tris-HCl pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
