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

Project: PmScsC/B complex

Analysis of the dependence of I(0) upon fD2O

I(0) analysis not performed...

Contrast calculation parameters

In addition to water the solvent contains 2 other substance(s)

  1. Molecule(H18.0C8.0N2.0O4.0S), Conc. = 0.010 mol/L, Volume of each formula unit to be calculated

  2. 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

  1. 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

  1. 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
3)
ΣbX
(10-13cm)
ΣbN
(10-13cm)
ρX
(1010cm-2)
ρN
(1010cm-2)
Mass
(kDa)
Solvent
55.1730.028.18-1.689.403-0.5600.018
0.01291.8360.7030.6112.3611.0490.238
0.1529.378.9013.2126.9384.5090.058
Total-1569.99-90.349.455-0.544-
Subunit (1) - Number of hydrogen atoms = 5364.0, Number of exchangeable hydrogen atoms = 1194.0
3.0090300.0111751.0615962.0112.3761.76874.036
Total90300.0111751.0615962.0112.3761.76874.036
Subunit (2) - Number of hydrogen atoms = 1987.0, Number of exchangeable hydrogen atoms = 436.0
1.0036700.045411.1118834.0812.3745.13230.276
Total36700.045411.1118834.0812.3745.13231.384

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:

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


Tabulated scattering length densities and contrasts
ρ (1010cm-2)Δρ (1010cm-2)
12Solvent12Total
X-RAY12.37612.3749.4552.9212.9192.920
NEUTRON
0.01.7685.132-0.5442.3125.6763.284
0.11.9055.2560.1481.7585.1082.726
0.22.0435.3790.8401.2034.5402.168
0.32.1815.5031.5310.6493.9721.609
0.42.3185.6272.2230.0953.4031.051
0.52.4565.7502.915-0.4592.8350.493
0.62.5945.8743.607-1.0132.267-0.065
0.72.7315.9984.299-1.5671.699-0.623
0.82.8696.1214.990-2.1211.131-1.182
0.93.0076.2455.682-2.6760.563-1.740
1.03.1446.3696.374-3.230-0.005-2.298
Calculated match-point (fD2O)0.4170.9990.588


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: