3IDA
Thermostable Cocaine Esterase with mutations L169K and G173Q, bound to DTT adduct
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-02-14 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.02 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 108.280, 108.280, 227.212 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.590 - 1.600 |
| R-factor | 0.17682 |
| Rwork | 0.177 |
| R-free | 0.19500 |
| Structure solution method | Difference fourier |
| Starting model (for MR) | 1ju3 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.193 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 25.000 |
| High resolution limit [Å] | 1.600 |
| Number of reflections | 103956 |
| <I/σ(I)> | 22.4 |
| Completeness [%] | 99.1 |
| Redundancy | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 293 | 1.7 M ammonium sulfate, 25 mM NaCl, 10 mM Tris pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
