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 |
