3X26
Crystal structure of Nitrile Hydratase mutant bR56K complexed with Trimethylacetonitrile, photo-activated for 5 min
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-1A |
Synchrotron site | Photon Factory |
Beamline | BL-1A |
Temperature [K] | 95 |
Detector technology | PIXEL |
Collection date | 2012-06-01 |
Detector | DECTRIS PILATUS 2M-F |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.861, 59.953, 81.594 |
Unit cell angles | 90.00, 125.08, 90.00 |
Refinement procedure
Resolution | 24.670 - 1.340 |
R-factor | 0.17417 |
Rwork | 0.173 |
R-free | 0.19423 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.028 |
RMSD bond angle | 2.525 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.360 |
High resolution limit [Å] | 1.340 | 1.340 |
Number of reflections | 97343 | |
Completeness [%] | 96.6 | 96.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | 293 | 20% PEG 8000, 0.3M MgCl2, 0.1M Tris-HCl pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |