3IW3
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 41 |
Unit cell lengths | 59.162, 59.162, 128.975 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.490 - 1.800 |
R-factor | 0.16171 |
Rwork | 0.159 |
R-free | 0.20560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ivz |
RMSD bond length | 0.017 |
RMSD bond angle | 1.649 |
Refinement software | REFMAC (5.5.0092) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.830 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.095 | 0.483 |
Number of reflections | 40685 | |
<I/σ(I)> | 16 | 3.2 |
Completeness [%] | 99.1 | 92.2 |
Redundancy | 4.7 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 35% PEG 550MME, 0.2M MgCl2 or Mg(CH3COOH)2 and 0.2M TrisHCl pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |