Table 4. Explanation of the parameters in the YAML input to the modern version of SCT .
The same parameters are required for 
and 
, consequently they are both denoted rxs?. The format of the YAML file is shown in Supplementary Figure S2.
| Parameter | Type | Meaning | |
|---|---|---|---|
| wide | qmin | Float | Minimum Q value used in wide-angle plot |
| wide | qmax | Float | Maximum Q value used in wide-angle plot |
| rg | qmin | Float | Minimum Q value used in 
versus
 plot (from which  is calculated) |
| rg | qmax | Float | Maximum Q value used in 
versus
plot (from which is calculated) |
| rg | fitmin | Float | Minimum Q value used in linear fit of
versus
 from which is calculated |
| rg | fitmax | Float | Maximum Q value used in linear fit of
versus
from which is calculated |
| rxs? | qmin | Float | Minimum Q value to be plotted in the region used to calculate /
|
| rxs? | qmax | Float | Maximum Q value to be plotted in the region used to calculate /
|
| rxs? | fitmin | Float | Minimum Q value used in the linear fit from which / are calculated |
| rxs? | fitmax | Float | Maximum Q value used in the linear fit from which / are calculated |
| sphere | cutoff | Integer | Cutoff of the number of atoms in a grid box over which a sphere is added to a sphere model |
| sphere | boxside | Float | The length of the side of the grid boxes used in sphere model creation |
| hydrate | positions | Integer | Number of positions surrounding each atom onto which a ‘hydration sphere’ should be added when creating a hydrated sphere model (see Fig. 1 ▶ c) |
| hydrate | cutoff | Integer | Cutoff used to remove excess hydration spheres when creating a hydrated sphere model |
| curve | qmax | Float | Maximum Q value for the theoretical scattering curve |
| curve | npoints | Integer | Number of points at which to calculate I in the scattering curve (between 0 and qmax) |
| curve | radbins | Integer | Number of bins in the distance histogram used with the Debye equation |
| curve | smear | Boolean | Choice of whether to include a smearing correction in the scattering curve |
| curve | wavelength | Float | Wavelength used in smearing calculation |
| curve | spread | Float | Wavelength spread  used in smearing calculation |
| curve | divergence | Float | Beam divergence  used in smearing calculation |
| rfac | qmin | Float | Minimum Q value used to compare curves (calculate the  factor) |
| rfac | qmax | Float | Maximum Q value used to compare curves (calculate the factor) |