4XD4
Phosphotriesterase variant E2b
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OTHER |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-06-22 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 85.560, 85.782, 88.443 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.306 - 1.900 |
| R-factor | 0.1787 |
| Rwork | 0.175 |
| R-free | 0.24340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4gy0 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.062 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.310 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.118 | 0.823 |
| Number of reflections | 47027 | |
| <I/σ(I)> | 10.48 | 1.87 |
| Completeness [%] | 91.4 | 92.4 |
| Redundancy | 4.4 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 100 mM Na Cacodylate 30% 2-methane-2,4-pentanediol |
