3A8L
Crystal structure of photo-activation state of Nitrile Hydratase mutant S113A
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 | 2009-01-30 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.324, 60.104, 81.885 |
Unit cell angles | 90.00, 124.96, 90.00 |
Refinement procedure
Resolution | 33.080 - 1.630 |
R-factor | 0.16659 |
Rwork | 0.165 |
R-free | 0.19148 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ahj |
RMSD bond length | 0.010 |
RMSD bond angle | 1.194 |
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] | 1.630 |
Rmerge | 0.037 |
Number of reflections | 56325 |
<I/σ(I)> | 18 |
Completeness [%] | 99.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | VAPOR DIFFUSION, HANGING DROP |