6C2C
The molecular basis for the functional evolution of an organophosphate hydrolysing enzyme
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | Xenocs GeniX 3D Cu HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2015-12-03 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.600, 88.150, 119.800 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.380 - 1.597 |
R-factor | 0.1746 |
Rwork | 0.173 |
R-free | 0.20410 |
RMSD bond length | 0.017 |
RMSD bond angle | 1.448 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 26.380 | 1.654 |
High resolution limit [Å] | 1.597 | 1.597 |
Rmerge | 0.025 | 0.126 |
Rmeas | 0.035 | 0.177 |
Number of reflections | 78579 | 7219 |
<I/σ(I)> | 15.32 | 5.23 |
Completeness [%] | 96.3 | 89.98 |
Redundancy | 1.9 | 1.9 |
CC(1/2) | 0.999 | 0.949 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 0.2 M Magnesium acetate terahydrate, 20% PEG 3350, 10 mM Tris/HCl at pH 7.5, 50 mM NaCl and 0.1 mM ZnCl2 |