1K4Y
Crystal Structure of Rabbit Liver Carboxylesterase in Complex with 4-piperidino-piperidine
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 | IMAGE PLATE |
| Collection date | 2000-11-25 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.0 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 110.230, 110.230, 282.520 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.500 |
| R-factor | 0.228 * |
| Rwork | 0.229 |
| R-free | 0.29200 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.340 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.540 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.072 * | 0.421 * |
| Total number of observations | 234266 * | |
| Number of reflections | 22041 * | |
| <I/σ(I)> | 31.7 | 4.5 |
| Completeness [%] | 99.7 | 99.1 * |
| Redundancy | 10.6 | 10.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 * | 22 * | PEG 3350, sodium citrate, lithium sulfate, glycerol, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 3 (mg/ml) | |
| 2 | 1 | drop | HEPES | 50 (mM) | pH7.4 |
| 3 | 1 | reservoir | PEG3350 | 10 (%(w/v)) | |
| 4 | 1 | reservoir | 0.1 (M) | ||
| 5 | 1 | reservoir | citrate | 0.1 (M) | pH5.5 |
| 6 | 1 | reservoir | glycerol | 5 (%(v/v)) |
