RSec

You can download and save your input data as a text file:
input_1619544480785.txt

Contrast: Module for Estimating the Contrast of Biomolecular Assemblies (v1.1.1 - 2017)

Project: RSec

Analysis of the dependence of I(0) upon f_D₂O

I(0) analysis not performed...

Contrast calculation parameters

In addition to water the solvent contains 4 other substance(s)

Molecule(H_18.0C_8.0N_2.0O_4.0S), Conc. = 0.020 mol/L, Volume of each formula unit to be calculated
Molecule(ClK), Conc. = 0.400 mol/L, Volume of each formula unit to be calculated
Molecule(H_10.0C_4.0O_2.0S_2.0), Conc. = 0.001 mol/L, Volume of each formula unit to be calculated
Molecule(H_8.0C_3.0O_3.0), Conc. = 0.274 mol/L, Volume of each formula unit to be calculated

Subunit (1) - possesses 1 component(s), with a deuteration level of 0% and 95% of the total exchangeable protons accessible by the solvent

RNA(37 nucleotides - H_403.0C_350.0N_139.0O_253.0P_36.0), 1 formula unit(s), Volume of each formula unit to be calculated

Subunit (2) - possesses 1 components(s), with a deuteration level of 0% and 95% of the total exchangeable protons accessible by the solvent

RNA(37 nucleotides - H_403.0C_350.0N_139.0O_253.0P_36.0), 1 formula unit(s), Volume of each formula unit to be calculated

Contrast calculation results

Solvent and particle information in H₂O
Volume
(Å³) Σb_X
(10^-13cm) Σb_N
(10^-13cm) ρ_X
(10¹⁰cm^-2) ρ_N
(10¹⁰cm^-2) Mass
(kDa)
Solvent
53.65 30.0 28.18 -1.68 9.403 -0.560 0.018
0.02 291.8 360.70 30.61 12.361 1.049 0.238
0.40 35.9 101.45 13.25 28.297 3.695 0.075
0.00 187.7 231.07 6.47 12.311 0.345 0.154
0.27 117.9 140.90 7.42 11.950 0.629 0.092
Total - 1598.52 -82.13 9.627 -0.495 -
Subunit (1) - Number of hydrogen atoms = 403.0, Number of exchangeable hydrogen atoms = 114.0
1.00 11192.5 17020.36 3772.36 15.207 3.370 11.720
Total 11192.5 17020.36 3772.36 15.207 3.370 11.720
Subunit (2) - Number of hydrogen atoms = 403.0, Number of exchangeable hydrogen atoms = 114.0
1.00 11192.5 17020.36 3772.36 15.207 3.370 11.720
Total 11192.5 17020.36 3772.36 15.207 3.370 11.720

The neutron scattering length density (10¹⁰cm^-2) at any D₂O fraction is:

ρ₁ = 3.370 + 2.688f_D,1 + 1.061f_AccessH,1f_D₂O = 3.370 + 1.007f_D₂O
ρ₂ = 3.370 + 2.688f_D,2 + 1.061f_AccessH,2f_D₂O = 3.370 + 1.007f_D₂O
ρ_s = -0.495 + 6.728f_D₂O

The neutron contrast (10¹⁰cm^-2) at any D₂O fraction is:

Δρ₁ = 3.865 + 2.688f_D,1 - 5.668f_AccessH,1f_D₂O = 3.865 - 5.721f_D₂O
Δρ₂ = 3.865 + 2.688f_D,2 - 5.668f_AccessH,2f_D₂O = 3.865 - 5.721f_D₂O
Δρ = 3.865 + 1.344f_D,1 + 1.344f_D,2 + 0.530f_AccessH,1f_D₂O + 0.530f_AccessH,2f_D₂O - 6.728f_D₂O = 3.865 - 5.721f_D₂O

*Tabulated scattering length densities and contrasts*
	ρ (10¹⁰cm^-2)			Δρ (10¹⁰cm^-2)
	1	2	Solvent	1	2	Total
X-RAY	15.207	15.207	9.627	5.580	5.580	5.580
NEUTRON
0.0	3.370	3.370	-0.495	3.865	3.865	3.865
0.1	3.471	3.471	0.178	3.293	3.293	3.293
0.2	3.572	3.572	0.851	2.721	2.721	2.721
0.3	3.673	3.673	1.524	2.149	2.149	2.149
0.4	3.773	3.773	2.197	1.577	1.577	1.577
0.5	3.874	3.874	2.870	1.005	1.005	1.005
0.6	3.975	3.975	3.542	0.433	0.433	0.433
0.7	4.076	4.076	4.215	-0.140	-0.140	-0.140
0.8	4.176	4.176	4.888	-0.712	-0.712	-0.712
0.9	4.277	4.277	5.561	-1.284	-1.284	-1.284
1.0	4.378	4.378	6.234	-1.856	-1.856	-1.856
Calculated match-point (f_D₂O)				0.676	0.676	0.676

Other related quantities

The density (in g.cm^-3 @ 20°C) of the solvent at any D₂O fraction is:

Density = 1.027 + 0.103f_D₂O

The molecular mass (kDa) at any D₂O fraction is:

Mass₁ = 11.720 + 0.291f_D,1 + 0.109f_AccessH,1f_D₂O = 11.720 + 0.104f_D₂O
Mass₂ = 11.720 + 0.291f_D,2 + 0.109f_AccessH,2f_D₂O = 11.720 + 0.104f_D₂O

The partial specific volume (cm³g^-1, fully proteated) is:

ν₁ = 0.575
ν₂ = 0.575
ν = 0.575

The X-ray scattering length per unit mass (10¹⁰cm.g^-1) is:

Δρ_M,1 = 8.746
Δρ_M,2 = 8.746
Δρ_M = 8.746