3AIL
Crystal structure of a HSL-like carboxylesterase from Sulfolobus tokodaii complexed with paraoxon
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL38B1 |
Synchrotron site | SPring-8 |
Beamline | BL38B1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-12-04 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 76.323, 114.367, 101.892 |
Unit cell angles | 90.00, 108.44, 90.00 |
Refinement procedure
Resolution | 28.070 - 1.910 |
R-factor | 0.16351 |
Rwork | 0.162 |
R-free | 0.19128 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3aik |
RMSD bond length | 0.011 |
RMSD bond angle | 1.118 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.980 |
High resolution limit [Å] | 1.910 | 1.910 |
Rmerge | 0.049 | 0.316 |
Number of reflections | 123521 | |
<I/σ(I)> | 23.2 | 3.6 |
Completeness [%] | 96.1 | 96.9 |
Redundancy | 3.1 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.1M Tris-HCl pH 8.5, 0.2M Ammonium phosphate monobasic, 50% MPD, VAPOR DIFFUSION, SITTING DROP, temperature 293K |