3VYH
Crystal structure of aW116R mutant of nitrile hydratase from Pseudonocardia thermophilla
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 | 2011-12-17 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 65.683, 65.683, 184.796 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.440 - 1.630 |
| R-factor | 0.17508 |
| Rwork | 0.174 |
| R-free | 0.20271 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ire |
| RMSD bond length | 0.028 |
| RMSD bond angle | 2.202 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.690 |
| High resolution limit [Å] | 1.630 | 1.600 |
| Rmerge | 0.303 | |
| Number of reflections | 61652 | |
| <I/σ(I)> | 7.7 | |
| Completeness [%] | 99.4 | 100 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.1M HEPES-NaOH pH7.5, 1.4M sodium citrate, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
