5WCQ
Phosphotriesterase variant S2
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 | 2017-02-09 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 85.233, 85.476, 88.215 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.197 - 1.576 |
| R-factor | 0.1619 |
| Rwork | 0.160 |
| R-free | 0.19340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4pcp |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.439 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.200 | 1.600 |
| High resolution limit [Å] | 1.750 | 1.580 |
| Rmerge | 0.030 | |
| Number of reflections | 65611 | |
| <I/σ(I)> | 21.89 | 2 |
| Completeness [%] | 100.0 | 92.3 |
| Redundancy | 2 | 12.2 |
| CC(1/2) | 0.999 | 0.495 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 100 mM NaCacodylate, 10% 2-methane-2,4-pentanediol |
