4E3T
Round 18 Arylesterase Variant of Phosphotriesterase with Bound Transition State Analog
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9393 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 85.771, 85.975, 88.727 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.576 - 1.650 |
| R-factor | 0.1749 |
| Rwork | 0.173 |
| R-free | 0.20550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2r1n |
| RMSD bond length | 0.021 |
| RMSD bond angle | 1.894 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.7.1_743)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.740 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Number of reflections | 79417 | |
| Completeness [%] | 99.9 | 99.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298.15 | 50mM MES, 2% PEG8000, 30% MPD, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.15K |
