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 |