3QZ5
Crystal Structure of Co-type Nitrile Hydratase alpha-E168Q 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 | 2008-04-08 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9500 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 82.526, 137.975, 85.321 |
| Unit cell angles | 90.00, 91.97, 90.00 |
Refinement procedure
| Resolution | 45.400 - 2.500 |
| R-factor | 0.2099 |
| Rwork | 0.208 |
| R-free | 0.24860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ire |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.746 |
| 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 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.204 | 0.658 |
| Number of reflections | 65925 | |
| <I/σ(I)> | 8 | 2 |
| Redundancy | 5.5 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 50 mM HEPES, 22% Polyacrylic acid, 20 mM MgCl2, 4% Acetone, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
