1QZ3
CRYSTAL STRUCTURE OF MUTANT M211S/R215L OF CARBOXYLESTERASE EST2 COMPLEXED WITH HEXADECANESULFONATE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X13 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2001-02-15 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.8015 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 85.193, 85.193, 103.585 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.300 |
| R-factor | 0.188 |
| Rwork | 0.174 |
| R-free | 0.21600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1evq |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.530 |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.340 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.089 * | 0.426 * |
| Total number of observations | 177515 * | |
| Number of reflections | 17707 | |
| <I/σ(I)> | 14.4 | 2.2 |
| Completeness [%] | 98.8 | 94.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 25 * | AMMONIUM SULPHATE, TRIS BUFFER, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | ammonium sulfate | 2 (M) | |
| 2 | 1 | reservoir | Tris | 0.1 (M) | pH8.5 |
| 3 | 1 | drop | phosphate | 20 (mM) | |
| 4 | 1 | drop | acetonitrile | 4 (%(v/v)) | |
| 5 | 1 | drop | enzyme | 0.015 (mg/ml) |
