3I2G
Cocaine Esterase with mutation G173Q, bound to DTT adduct
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 | 105.701, 105.701, 221.619 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.980 - 2.500 |
R-factor | 0.16295 |
Rwork | 0.163 |
R-free | 0.19800 |
Structure solution method | Difference fourier |
Starting model (for MR) | PDB: 1JU3 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.247 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 25.000 | 25.000 | 2.590 |
High resolution limit [Å] | 2.500 | 5.370 | 2.500 |
Rmerge | 0.164 | 0.088 | 0.583 |
Number of reflections | 24990 | ||
<I/σ(I)> | 5.5 | ||
Completeness [%] | 95.4 | 90.8 | 97.1 |
Redundancy | 11 | 10.6 | 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, 10mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 293K |