3I2J
Cocaine Esterase, wild type, without a ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Collection date | 2007-03-09 |
| Wavelength(s) | 1.033 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 105.801, 105.801, 222.238 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.010 |
| R-factor | 0.16748 |
| Rwork | 0.167 |
| R-free | 0.17800 |
| Structure solution method | Difference fourier |
| Starting model (for MR) | PDB: 1JU3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.146 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
| Rmerge | 0.125 | 0.073 | 0.586 |
| Number of reflections | 49966 | ||
| <I/σ(I)> | 7.3 | ||
| Completeness [%] | 99.9 | 99.5 | 100 |
| Redundancy | 10.8 | 9.8 | 11 |
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, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
