4PBF
Phosphotriesterase variant Rev12
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-01-27 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 65 |
| Unit cell lengths | 123.696, 123.696, 112.132 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.330 - 1.900 |
| R-factor | 0.1567 |
| Rwork | 0.141 |
| R-free | 0.17280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4gy0 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.970 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.330 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.163 | 1.322 |
| Number of reflections | 76542 | |
| <I/σ(I)> | 14.6 | 2.4 |
| Completeness [%] | 97.6 | 100 |
| Redundancy | 11 | 10.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 100 mM Nal Cacodylate, 35% 2-methyl-2,4-pentanediol |
