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 |