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

Project: NADase Streptolysin complex

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 5 other substance(s)

Molecule(NaCl), Conc. = 0.137 mol/L, Volume of each formula unit to be calculated
Molecule(ClK), Conc. = 0.003 mol/L, Volume of each formula unit to be calculated
Molecule(HO_4.0Na_2.0P), Conc. = 0.010 mol/L, Volume of each formula unit to be calculated
Molecule(H_2.0O_4.0PK), Conc. = 0.002 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

Subunit (1) - possesses 1 component(s), with a deuteration level of 88% and 100% of the total exchangeable protons accessible by the solvent

Protein(423 residues - H_3381.0C_2140.0N_586.0O_665.0S_13.0), 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 100% of the total exchangeable protons accessible by the solvent

Protein(563 residues - H_4365.0C_2762.0N_760.0O_891.0S_11.0), 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
55.24 30.0 28.18 -1.68 9.403 -0.560 0.018
0.14 29.3 78.90 13.21 26.938 4.509 0.058
0.00 35.9 101.45 13.25 28.297 3.695 0.075
0.01 53.9 197.26 31.86 36.569 5.907 0.142
0.00 61.2 191.62 24.53 31.310 4.008 0.136
0.00 187.7 231.07 6.47 12.311 0.345 0.154
Total - 1570.40 -90.54 9.457 -0.545 -
Subunit (1) - Number of hydrogen atoms = 3381.0, Number of exchangeable hydrogen atoms = 809.0
1.00 58708.8 72846.58 34494.41 12.408 5.876 48.376
Total 58708.8 72846.58 34494.41 12.408 5.876 50.651
Subunit (2) - Number of hydrogen atoms = 4365.0, Number of exchangeable hydrogen atoms = 1050.0
1.00 76066.7 94572.90 14342.18 12.433 1.885 62.828
Total 76066.7 94572.90 14342.18 12.433 1.885 62.828

*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
55.24	30.0	28.18	-1.68	9.403	-0.560	0.018
0.14	29.3	78.90	13.21	26.938	4.509	0.058
0.00	35.9	101.45	13.25	28.297	3.695	0.075
0.01	53.9	197.26	31.86	36.569	5.907	0.142
0.00	61.2	191.62	24.53	31.310	4.008	0.136
0.00	187.7	231.07	6.47	12.311	0.345	0.154
Total	-	1570.40	-90.54	9.457	-0.545	-
Subunit (1) - Number of hydrogen atoms = 3381.0, Number of exchangeable hydrogen atoms = 809.0
1.00	58708.8	72846.58	34494.41	12.408	5.876	48.376
Total	58708.8	72846.58	34494.41	12.408	5.876	50.651
Subunit (2) - Number of hydrogen atoms = 4365.0, Number of exchangeable hydrogen atoms = 1050.0
1.00	76066.7	94572.90	14342.18	12.433	1.885	62.828
Total	76066.7	94572.90	14342.18	12.433	1.885	62.828

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

ρ₁ = 1.866 + 4.561f_D,1 + 1.435f_AccessH,1f_D₂O = 5.876 + 1.435f_D₂O
ρ₂ = 1.885 + 4.538f_D,2 + 1.437f_AccessH,2f_D₂O = 1.885 + 1.437f_D₂O
ρ_s = -0.545 + 6.928f_D₂O

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

Δρ₁ = 2.411 + 4.561f_D,1 - 5.493f_AccessH,1f_D₂O = 6.421 - 5.493f_D₂O
Δρ₂ = 2.431 + 4.538f_D,2 - 5.491f_AccessH,2f_D₂O = 2.431 - 5.491f_D₂O
Δρ = 2.422 + 1.987f_D,1 + 2.561f_D,2 + 0.625f_AccessH,1f_D₂O + 0.811f_AccessH,2f_D₂O - 6.928f_D₂O = 4.169 - 5.492f_D₂O

*Tabulated scattering length densities and contrasts*
	ρ (10¹⁰cm^-2)			Δρ (10¹⁰cm^-2)
	1	2	Solvent	1	2	Total
X-RAY	12.408	12.433	9.457	2.951	2.976	2.965
NEUTRON
0.0	5.876	1.885	-0.545	6.421	2.431	4.169
0.1	6.019	2.029	0.148	5.871	1.882	3.620
0.2	6.162	2.173	0.840	5.322	1.333	3.070
0.3	6.306	2.317	1.533	4.773	0.784	2.521
0.4	6.449	2.460	2.226	4.223	0.234	1.972
0.5	6.593	2.604	2.919	3.674	-0.315	1.423
0.6	6.736	2.748	3.612	3.125	-0.864	0.874
0.7	6.880	2.892	4.304	2.575	-1.413	0.325
0.8	7.023	3.035	4.997	2.026	-1.962	-0.225
0.9	7.167	3.179	5.690	1.477	-2.511	-0.774
1.0	7.310	3.323	6.383	0.928	-3.060	-1.323
Calculated match-point (f_D₂O)				1.169	0.443	0.759

Other related quantities

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

Density = 1.005 + 0.107f_D₂O

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

Mass₁ = 48.376 + 2.587f_D,1 + 0.814f_AccessH,1f_D₂O = 50.651 + 0.814f_D₂O
Mass₂ = 62.828 + 3.335f_D,2 + 1.056f_AccessH,2f_D₂O = 62.828 + 1.056f_D₂O

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

ν₁ = 0.731
ν₂ = 0.729
ν = 0.730

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

Δρ_M,1 = 9.068
Δρ_M,2 = 9.065
Δρ_M = 9.066