1JU3
BACTERIAL COCAINE ESTERASE COMPLEX WITH TRANSITION STATE ANALOG
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 120 |
| Detector technology | CCD |
| Collection date | 2001-03-07 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.965 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 106.080, 106.080, 221.520 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 1.580 |
| R-factor | 0.199 |
| Rwork | 0.199 |
| R-free | 0.21400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ju4 cocE enzyme |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.600 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.610 |
| High resolution limit [Å] | 1.580 | 1.580 |
| Rmerge | 0.064 | 0.514 |
| Number of reflections | 90349 | |
| Completeness [%] | 90.0 | 71.2 |
| Redundancy | 5.4 * |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Microdialysis * | 7.5 | 295.5 | 10mM DTT, 10mM Tris pH 7.5, 25 mM NaCl, 1.6 M Ammonium Sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 22.5K |
| 1 | Microdialysis * | 7.5 | 295.5 | 10mM DTT, 10mM Tris pH 7.5, 25 mM NaCl, 1.6 M Ammonium Sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 22.5K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | 1 | Tris | 10 (mM) | pH7.5 |
| 2 | 1 | 1 | 25 (mM) | ||
| 3 | 1 | 1 | dithiothreitol | 10 (mM) | |
| 4 | 1 | 1 | protein | 40 (mg/ml) | |
| 5 | 1 | 2 | ammonium sulfate | 1.5-1.8 (M) |
