4NP7
Structure of phosphotriesterase mutant (S308L/Y309A) from Agrobacterium radiobacter with diethyl thiophosphate bound in the active site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OTHER |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2013-02-22 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 109.134, 109.134, 63.428 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 28.220 - 1.990 |
| R-factor | 0.20799 |
| Rwork | 0.206 |
| R-free | 0.25108 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2d2j |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.036 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.220 | 2.040 |
| High resolution limit [Å] | 1.990 | 1.990 |
| Rmerge | 0.123 | 0.889 |
| Number of reflections | 30260 | |
| <I/σ(I)> | 15.4 | 2.4 |
| Completeness [%] | 99.8 | 98.4 |
| Redundancy | 7.2 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 20% PEG3350, 0.2M NANO3, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
