3I2I
Cocaine Esterase with mutation T172R, bound to DTT adduct
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Collection date | 2006-04-05 |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 106.282, 106.282, 219.031 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.940 - 2.140 |
| R-factor | 0.15899 |
| Rwork | 0.159 |
| R-free | 0.18000 |
| Structure solution method | Difference fourier |
| Starting model (for MR) | PDB: 1JU3 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.279 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
| Rmerge | 0.120 | 0.072 | 0.504 |
| Number of reflections | 38215 | ||
| <I/σ(I)> | 10.5 | ||
| Completeness [%] | 87.5 | 89.2 | 35.3 |
| Redundancy | 9.9 | 11.1 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 10mM Tris pH 7.5, 25 mM NaCl, 1.6 M Ammonium Sulfate, 10mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
