3A8G
Crystal structure of Nitrile Hydratase mutant S113A complexed with Trimethylacetonitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
Synchrotron site | Photon Factory |
Beamline | AR-NW12A |
Temperature [K] | 95 |
Detector technology | CCD |
Collection date | 2008-04-25 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.411, 60.268, 81.810 |
Unit cell angles | 90.00, 124.92, 90.00 |
Refinement procedure
Resolution | 19.010 - 1.110 |
R-factor | 0.1425 |
R-free | 0.16880 |
Structure solution method | AB INITIO PHASING |
RMSD bond length | 0.015 |
RMSD bond angle | 0.029 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.000 |
High resolution limit [Å] | 1.110 |
Rmerge | 0.042 |
Number of reflections | 169475 |
<I/σ(I)> | 14.7 |
Completeness [%] | 94.0 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | VAPOR DIFFUSION, HANGING DROP |