3KI8
Crystal structure of hyperthermophilic nitrilase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X12 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X12 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-12-20 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.92918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.408, 67.151, 59.150 |
| Unit cell angles | 90.00, 90.82, 90.00 |
Refinement procedure
| Resolution | 19.710 - 1.600 |
| R-factor | 0.14854 |
| Rwork | 0.147 |
| R-free | 0.18587 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ivz |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.690 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.079 | 0.372 |
| Number of reflections | 60039 | |
| <I/σ(I)> | 20 | 4 |
| Completeness [%] | 100.0 | |
| Redundancy | 5.8 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 292 | 33% PEG 550MME, 0.2M Mg(CH3COOH)2 and 0.2 TrisHCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K |
