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 |