3QXE
Crystal Structure of Co-type Nitrile Hydratase from Pseudomonas putida.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-11-11 |
Detector | MARMOSAIC 300 mm CCD |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 82.202, 137.428, 85.384 |
Unit cell angles | 90.00, 92.32, 90.00 |
Refinement procedure
Resolution | 37.600 - 2.104 |
R-factor | 0.1779 |
Rwork | 0.176 |
R-free | 0.21680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ire |
RMSD bond length | 0.010 |
RMSD bond angle | 1.217 |
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] | 37.600 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.131 | 0.498 |
Number of reflections | 108125 | |
<I/σ(I)> | 10.7 | 2 |
Redundancy | 3.6 | 2.7 |
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, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 7.5 |