3K9B
Crystal structure of human liver carboxylesterase 1 (hCE1) in covalent complex with the nerve agent Cyclosarin (GF)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-03-24 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.610, 179.880, 200.060 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.000 - 3.100 |
| R-factor | 0.2697 |
| Rwork | 0.266 |
| R-free | 0.29900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mx1 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.704 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.000 | 3.200 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.131 | 0.481 |
| Number of reflections | 36488 | |
| <I/σ(I)> | 13.6 | 4.5 |
| Completeness [%] | 97.5 | 94.5 |
| Redundancy | 7 | 6.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 295 | 10% PEG 3350, 0.3 M Li2SO4, 0.1 M Citrate pH 5.5, 0.1 M NaCl, 0.1 M LiCl, 5% Glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
