4PCN
Phosphotriesterase variant R22
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 | 2012-09-11 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 85.900, 86.266, 88.684 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.437 - 1.540 |
| R-factor | 0.172 |
| Rwork | 0.170 |
| R-free | 0.20510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4gy0 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.546 |
| 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] | 39.440 | 1.595 |
| High resolution limit [Å] | 1.540 | 1.540 |
| Rmerge | 0.111 | 1.237 |
| Number of reflections | 97912 | |
| <I/σ(I)> | 11.44 | 1.52 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.2 | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 100 mM Na Cacodylate, 30% 2-methyl-2,4-pentanediol |
