Contrast: Module for Estimating the Contrast of Biomolecular Assemblies (v1.1.1 - 2017)
Project: KinA:SDA 2:2 complex in 200mM NaCl, 50mM Tris, 150mM imidazole
Analysis of the dependence of I(0) upon fD2O
Approximate X-intercept = 0.504 (Determined from 2nd order polynomial fit to I(0)/c vs. fD2O)
Linear fit to √I(0)/c vs. fD2O (sign of √I(0)/c for fD2O > approximate X-intercept adjusted)
Parameter | Value | ESD |
---|---|---|
χ2 | 61.59 | - |
Slope | -0.428 | 0.003 |
Y-intercept | 0.216 | 0.002 |
X-intercept | 0.505 | 0.003 |
Contrast calculation parameters
In addition to water the solvent contains 3 other substance(s)
Subunit (1) - possesses 1 component(s), with a deuteration level of 0% and 95% of the total exchangeable protons accessible by the solvent
Subunit (2) - possesses 1 components(s), with a deuteration level of 85% and 100% of the total exchangeable protons accessible by the solvent
Contrast calculation results
Volume (Å3) | ΣbX (10-13cm) | ΣbN (10-13cm) | ρX (1010cm-2) | ρN (1010cm-2) | Mass (kDa) | |
---|---|---|---|---|---|---|
Solvent | ||||||
54.59 | 30.0 | 28.18 | -1.68 | 9.403 | -0.560 | 0.018 |
0.20 | 29.3 | 78.90 | 13.21 | 26.938 | 4.509 | 0.058 |
0.05 | 152.3 | 185.98 | 12.20 | 12.212 | 0.801 | 0.121 |
0.15 | 74.9 | 101.45 | 23.69 | 13.544 | 3.163 | 0.068 |
Total | - | 1578.48 | -84.84 | 9.506 | -0.511 | - |
Subunit (1) - Number of hydrogen atoms = 3646.0, Number of exchangeable hydrogen atoms = 762.0 | ||||||
2.00 | 62695.1 | 76467.63 | 11027.29 | 12.197 | 1.759 | 50.685 |
Total | 62695.1 | 76467.63 | 11027.29 | 12.197 | 1.759 | 50.685 |
Subunit (2) - Number of hydrogen atoms = 802.0, Number of exchangeable hydrogen atoms = 190.0 | ||||||
2.00 | 13711.7 | 16845.65 | 7837.30 | 12.286 | 5.716 | 11.690 |
Total | 13711.7 | 16845.65 | 7837.30 | 12.286 | 5.716 | 11.690 |
The neutron scattering length density (1010cm-2) at any D2O fraction is:
The neutron contrast (1010cm-2) at any D2O fraction is:
ρ (1010cm-2) | Δρ (1010cm-2) | |||||
---|---|---|---|---|---|---|
1 | 2 | Solvent | 1 | 2 | Total | |
X-RAY | 12.197 | 12.286 | 9.506 | 2.691 | 2.780 | 2.707 |
NEUTRON | ||||||
0.0 | 1.759 | 5.716 | -0.511 | 2.270 | 6.227 | 2.980 |
0.1 | 1.879 | 5.860 | 0.174 | 1.706 | 5.686 | 2.420 |
0.2 | 1.999 | 6.004 | 0.858 | 1.141 | 5.146 | 1.860 |
0.3 | 2.120 | 6.149 | 1.543 | 0.577 | 4.606 | 1.300 |
0.4 | 2.240 | 6.293 | 2.227 | 0.013 | 4.066 | 0.740 |
0.5 | 2.360 | 6.437 | 2.912 | -0.552 | 3.525 | 0.180 |
0.6 | 2.480 | 6.581 | 3.596 | -1.116 | 2.985 | -0.380 |
0.7 | 2.600 | 6.726 | 4.281 | -1.680 | 2.445 | -0.940 |
0.8 | 2.721 | 6.870 | 4.965 | -2.245 | 1.905 | -1.500 |
0.9 | 2.841 | 7.014 | 5.650 | -2.809 | 1.364 | -2.060 |
1.0 | 2.961 | 7.159 | 6.334 | -3.373 | 0.824 | -2.620 |
Calculated match-point (fD2O) | 0.402 | 1.153 | 0.532 | |||
Experimental match-point (fD2O) | - | - | 0.505(3) |
Other related quantities
The density (in g.cm-3 @ 20°C) of the solvent at any D2O fraction is:
The molecular mass (kDa) at any D2O fraction is:
The partial specific volume (cm3g-1, fully proteated) is:
The X-ray scattering length per unit mass (1010cm.g-1) is: