Contrast: Module for Estimating the Contrast of Biomolecular Assemblies (v1.1 - 2016)

Project: PmScsC/B 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 2 other substance(s)

Molecule(H_18.0C_8.0N_2.0O_4.0S), Conc. = 0.010 mol/L, Volume of each formula unit to be calculated
Molecule(NaCl), Conc. = 0.150 mol/L, Volume of each formula unit to be calculated

Subunit (1) - possesses 1 component(s), with a deuteration level of 0% and 100% of the total exchangeable protons accessible by the solvent

Protein(223 residues), 3 formula unit(s), Volume of each formula unit = 30100.00 Å³ (Entered)

Subunit (2) - possesses 1 components(s), with a deuteration level of 71% and 100% of the total exchangeable protons accessible by the solvent

Protein(278 residues), 1 formula unit(s), Volume of each formula unit = 36700.00 Å³ (Entered)

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
55.17 30.0 28.18 -1.68 9.403 -0.560 0.018
0.01 291.8 360.70 30.61 12.361 1.049 0.238
0.15 29.3 78.90 13.21 26.938 4.509 0.058
Total - 1569.99 -90.34 9.455 -0.544 -
Subunit (1) - Number of hydrogen atoms = 5364.0, Number of exchangeable hydrogen atoms = 1194.0
3.00 90300.0 111751.06 15962.01 12.376 1.768 74.036
Total 90300.0 111751.06 15962.01 12.376 1.768 74.036
Subunit (2) - Number of hydrogen atoms = 1987.0, Number of exchangeable hydrogen atoms = 436.0
1.00 36700.0 45411.11 18834.08 12.374 5.132 30.276
Total 36700.0 45411.11 18834.08 12.374 5.132 31.384

*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
55.17	30.0	28.18	-1.68	9.403	-0.560	0.018
0.01	291.8	360.70	30.61	12.361	1.049	0.238
0.15	29.3	78.90	13.21	26.938	4.509	0.058
Total	-	1569.99	-90.34	9.455	-0.544	-
Subunit (1) - Number of hydrogen atoms = 5364.0, Number of exchangeable hydrogen atoms = 1194.0
3.00	90300.0	111751.06	15962.01	12.376	1.768	74.036
Total	90300.0	111751.06	15962.01	12.376	1.768	74.036
Subunit (2) - Number of hydrogen atoms = 1987.0, Number of exchangeable hydrogen atoms = 436.0
1.00	36700.0	45411.11	18834.08	12.374	5.132	30.276
Total	36700.0	45411.11	18834.08	12.374	5.132	31.384

The partial specific volume of the complex (fully proteated) is: 0.733 cm³g^-1

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

ρ₁ = 1.768 + 4.808f_D,1 + 1.377f_AccessH,1f_D₂O = 1.768 + 1.377f_D₂O
ρ₂ = 2.008 + 4.400f_D,2 + 1.237f_AccessH,2f_D₂O = 5.132 + 1.237f_D₂O
ρ_s = -0.544 + 6.918f_D₂O

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

Δρ₁ = 2.312 + 4.808f_D,1 - 5.541f_AccessH,1f_D₂O = 2.312 - 5.541f_D₂O
Δρ₂ = 2.552 + 4.400f_D,2 - 5.681f_AccessH,2f_D₂O = 5.676 - 5.681f_D₂O
Δρ = 2.381 + 3.419f_D,1 + 1.272f_D,2 + 0.979f_AccessH,1f_D₂O + 0.357f_AccessH,2f_D₂O - 6.918f_D₂O = 3.284 - 5.582f_D₂O

*Tabulated scattering length densities and contrasts*
	ρ (10¹⁰cm^-2)			Δρ (10¹⁰cm^-2)
	1	2	Solvent	1	2	Total
X-RAY	12.376	12.374	9.455	2.921	2.919	2.920
NEUTRON
0.0	1.768	5.132	-0.544	2.312	5.676	3.284
0.1	1.905	5.256	0.148	1.758	5.108	2.726
0.2	2.043	5.379	0.840	1.203	4.540	2.168
0.3	2.181	5.503	1.531	0.649	3.972	1.609
0.4	2.318	5.627	2.223	0.095	3.403	1.051
0.5	2.456	5.750	2.915	-0.459	2.835	0.493
0.6	2.594	5.874	3.607	-1.013	2.267	-0.065
0.7	2.731	5.998	4.299	-1.567	1.699	-0.623
0.8	2.869	6.121	4.990	-2.121	1.131	-1.182
0.9	3.007	6.245	5.682	-2.676	0.563	-1.740
1.0	3.144	6.369	6.374	-3.230	-0.005	-2.298
Calculated match-point (f_D₂O)				0.417	0.999	0.588

Other related quantities

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

Density = 1.005 + 0.106f_D₂O

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

Mass₁ = 74.036 + 4.195f_D,1 + 1.201f_AccessH,1f_D₂O = 74.036 + 1.201f_D₂O
Mass₂ = 30.276 + 1.560f_D,2 + 0.439f_AccessH,2f_D₂O = 31.384 + 0.439f_D₂O