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 fD2O

I(0) analysis not performed...

Contrast calculation parameters

In addition to water the solvent contains 5 other substance(s)

  1. Molecule(NaCl), Conc. = 0.137 mol/L, Volume of each formula unit to be calculated
  2. Molecule(ClK), Conc. = 0.003 mol/L, Volume of each formula unit to be calculated
  3. Molecule(HO4.0Na2.0P), Conc. = 0.010 mol/L, Volume of each formula unit to be calculated
  4. Molecule(H2.0O4.0PK), Conc. = 0.002 mol/L, Volume of each formula unit to be calculated
  5. Molecule(H10.0C4.0O2.0S2.0), 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

  1. Protein(423 residues - H3381.0C2140.0N586.0O665.0S13.0), 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

  1. Protein(563 residues - H4365.0C2762.0N760.0O891.0S11.0), 1 formula unit(s), Volume of each formula unit to be calculated


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
55.2430.028.18-1.689.403-0.5600.018
0.1429.378.9013.2126.9384.5090.058
0.0035.9101.4513.2528.2973.6950.075
0.0153.9197.2631.8636.5695.9070.142
0.0061.2191.6224.5331.3104.0080.136
0.00187.7231.076.4712.3110.3450.154
Total-1570.40-90.549.457-0.545-
Subunit (1) - Number of hydrogen atoms = 3381.0, Number of exchangeable hydrogen atoms = 809.0
1.0058708.872846.5834494.4112.4085.87648.376
Total58708.872846.5834494.4112.4085.87650.651
Subunit (2) - Number of hydrogen atoms = 4365.0, Number of exchangeable hydrogen atoms = 1050.0
1.0076066.794572.9014342.1812.4331.88562.828
Total76066.794572.9014342.1812.4331.88562.828

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-RAY12.40812.4339.4572.9512.9762.965
NEUTRON
0.05.8761.885-0.5456.4212.4314.169
0.16.0192.0290.1485.8711.8823.620
0.26.1622.1730.8405.3221.3333.070
0.36.3062.3171.5334.7730.7842.521
0.46.4492.4602.2264.2230.2341.972
0.56.5932.6042.9193.674-0.3151.423
0.66.7362.7483.6123.125-0.8640.874
0.76.8802.8924.3042.575-1.4130.325
0.87.0233.0354.9972.026-1.962-0.225
0.97.1673.1795.6901.477-2.511-0.774
1.07.3103.3236.3830.928-3.060-1.323
Calculated match-point (fD2O)1.1690.4430.759


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: