1EVQ
THE CRYSTAL STRUCTURE OF THE THERMOPHILIC CARBOXYLESTERASE EST2 FROM ALICYCLOBACILLUS ACIDOCALDARIUS
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X31 |
| Synchrotron site | EMBL/DESY, Hamburg |
| Beamline | X31 |
| Temperature [K] | 100 |
| Detector technology | AREA DETECTOR |
| Collection date | 1999-03-10 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.9785, 0.9786, 0.9810 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 79.105, 79.105, 107.290 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.600 |
| R-factor | 0.216 * |
| Rwork | 0.216 |
| R-free | 0.26500 |
| Structure solution method | MAD |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.600 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | SOLVE |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 2.690 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.058 | 0.236 |
| Number of reflections | 10886 | |
| <I/σ(I)> | 31 | |
| Completeness [%] | 99.4 | 100 |
| Redundancy | 18 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.3 * | 295 | 2% PEG 400, 100mM Hepes pH 7.8, 2M Ammonium Sulphate, 1mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 22K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | Tris-HCl | 25 (mM) | |
| 2 | 1 | drop | 0.1 (M) | ||
| 3 | 1 | drop | 2.5 (mM) | ||
| 4 | 1 | drop | protein | 4 (mg/ml) | |
| 5 | 1 | reservoir | ammonium sulfate | 2 (M) | |
| 6 | 1 | reservoir | HEPES | 100 (mM) | |
| 7 | 1 | reservoir | PEG400 | 2 (%) | |
| 8 | 1 | reservoir | dithiothreitol | 1 (mM) |
