3KLC
Crystal structure of hyperthermophilic nitrilase
Experimental procedure
| Experimental method | MAD |
| 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 | 2006-03-01 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.91163, 0.91994, 0.88557 |
| Spacegroup name | P 41 |
| Unit cell lengths | 59.283, 59.283, 129.196 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.690 - 1.760 |
| R-factor | 0.15729 |
| Rwork | 0.155 |
| R-free | 0.19214 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ki8 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.793 |
| 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] | 50.000 | 1.790 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.058 | 0.431 |
| Number of reflections | 37990 | |
| <I/σ(I)> | 32 | 2 |
| Completeness [%] | 85.0 | 30.1 |
| Redundancy | 6 | 2.1 |
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. The crystal soaked with 1M KBr for ~1 minute, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K |
