1JU4
BACTERIAL COCAINE ESTERASE COMPLEX WITH PRODUCT
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 120 |
| Detector technology | CCD |
| Collection date | 2000-12-20 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.1 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 106.216, 106.216, 222.210 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 1.630 |
| R-factor | 0.19 |
| Rwork | 0.190 |
| R-free | 0.21900 |
| Structure solution method | MAD |
| RMSD bond length | 0.008 |
| RMSD bond angle | 2.100 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | SOLVE |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.660 |
| High resolution limit [Å] | 1.630 | 1.630 |
| Rmerge | 0.054 | 0.406 |
| Number of reflections | 95669 | |
| Completeness [%] | 97.9 | 90.7 |
| Redundancy | 4.3 * |
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) |
