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 |