3QYG
Crystal Structure of Co-type Nitrile Hydratase beta-E56Q from Pseudomonas putida.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-11-11 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | .9500 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.962, 137.549, 85.416 |
| Unit cell angles | 90.00, 92.41, 90.00 |
Refinement procedure
| Resolution | 45.370 - 2.300 |
| R-factor | 0.1975 |
| Rwork | 0.196 |
| R-free | 0.22380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ire |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.940 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.400 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.151 | 0.562 |
| Number of reflections | 80874 | |
| <I/σ(I)> | 7.8 | 1.8 |
| Redundancy | 3.6 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 50 mM HEPES pH 7.5 22% Polyacrylic acid 20 mM MgCl2 4% Acetone , VAPOR DIFFUSION, HANGING DROP, temperature 298K |
