4XD5
Phosphotriesterase variant R2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-04-18 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 85.704, 85.869, 88.382 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.190 - 1.850 |
| R-factor | 0.1632 |
| Rwork | 0.161 |
| R-free | 0.20370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4gy0 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.082 |
| 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] | 44.190 | 1.890 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.048 | 0.245 |
| Number of reflections | 51067 | |
| <I/σ(I)> | 28.8 | 5.4 |
| Completeness [%] | 90.8 | 56.5 |
| Redundancy | 6.4 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 100 mM NaCacodylate 30% 2-methyl-2,4-pentanediol |
