2ZCF
Mutational study on Alpha-Gln90 of Fe-type nitrile hydratase from Rhodococcus sp. N771
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL44B2 |
Synchrotron site | SPring-8 |
Beamline | BL44B2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-10-19 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.838, 60.554, 82.187 |
Unit cell angles | 90.00, 125.05, 90.00 |
Refinement procedure
Resolution | 8.000 - 1.430 |
R-factor | 0.1694 |
Rwork | 0.169 |
R-free | 0.21110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ahj |
RMSD bond length | 0.011 |
RMSD bond angle | 0.026 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CNS |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.480 |
High resolution limit [Å] | 1.430 | 1.430 |
Rmerge | 0.060 | 0.280 |
Number of reflections | 85342 | |
<I/σ(I)> | 20 | 4.48 |
Completeness [%] | 99.9 | 77.9 |
Redundancy | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | PEG8000, MAGNESIUM CHLORIDE, 50mM Tris-HCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |