1YAH
Crystal Structure of Human Liver Carboxylesterase complexed to Etyl Acetate; A Fatty Acid Ethyl Ester Analogue
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-11-18 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.500, 181.150, 203.010 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.870 - 3.000 |
| R-factor | 0.19 |
| Rwork | 0.190 |
| R-free | 0.22900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mx1 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.300 |
| Data reduction software | MOSFLM |
| Data scaling software | CCP4 ((SCALA)) |
| Phasing software | AMoRE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.200 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.135 | 0.467 |
| Number of reflections | 41952 | |
| <I/σ(I)> | 10.5 | 2.1 |
| Completeness [%] | 99.7 | 98.6 |
| Redundancy | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 295 | PEG 3350, Sodium Chloride, Lithium Chloride, Lithium Sulfate, Citrate, Glycerol, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
