6C2C
The molecular basis for the functional evolution of an organophosphate hydrolysing enzyme
Experimental procedure
実験手法 | 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 |
格子定数 [Å] | 57.600, 88.150, 119.800 |
格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
残基 | 26.380 - 1.597 |
R因子 | 0.1746 |
Rwork | 0.173 |
R-free | 0.20410 |
結合長の平均二乗偏差(RMSD) [Å] | 0.017 |
結合角の平均二乗偏差(RMSD) [度] | 1.448 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.12_2829: ???)) |
Quality characteristics
Overall | Outer shell | |
分解能 [Å] (低) | 26.380 | 1.654 |
分解能 [Å] (高) | 1.597 | 1.597 |
Rmerge_l_obs | 0.025 | 0.126 |
Rmeas | 0.035 | 0.177 |
独立反射数 | 78579 | 7219 |
<I/σ(I)> | 15.32 | 5.23 |
完全性 [%] | 96.3 | 89.98 |
冗長性 | 1.9 | 1.9 |
CC(1/2) | 0.999 | 0.949 |
結晶化条件
結晶ID | 方法 | pH | 温度 | 溶液条件 |
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 |