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. 2024 Jul 10;11(Pt 5):762–779. doi: 10.1107/S205225252400486X

Table 4. Parameters from fits to updated consensus profiles for models with implicit hydration layers.

χ2 values calculated with σexpt(qi) weighting. rSc and c1 are scaling factors for atomic radii that effectively adjust the total excluded volume. CRYSOL (version 3.2.1) reports rSc as ‘Adjusted r0’ whereas Pepsi-SAXS reports minimum, maximum and best r0 values and rSc is calculated as [best r0/(maximum r0/1.05)]. %δρ is the hydration layer contrast expressed as a percentage of the bulk solvent density. In FoXS, c2 is related to %δρ. C is the constant adjustment for the model after scaling to experiment.

  CRYSOL Upper set: directional Lower set: dummy waters Pepsi-SAXS FoXS
  χ2 r Sc %δρ C χ2 r Sc %δρ C χ2 c 1 c 2 C
Xylose isomerase 652 1.094 0 1.4 × 10−4 165 1.03 2.10 −3.2 × 10−4 149 1.03 −0.19 −4.2 × 10−4
  652 1.094 0 1.4 × 10−4                
Urate oxidase 89.6 1.092 3.38 2.2 × 10−4 53.3 1.026 3.40 −3.0 × 10−4 34.8 1.02 0.74 −6.8 × 10−4
  49.7 1.068 4.62 5.7 × 10−4                
Xylanase 10.0 1.017 1.45 −4.1 × 10−3 6.5 1.015 4.18 3.2 × 10−3 4.7 1.02 −0.84 4.8 × 10−3
  10.9 1.017 2.36 −3.8 × 10−3                
Lysozyme 6.1 1.069 0.90 −4.6 × 10−3 7.7 1.022 5.92 4.7 × 10−3 10.9 1.02 −0.49 2.8 × 10−3
  6.2 1.069 1.34 −4.4 × 10−3                
RNase A 175 1.024 3.77 −3.7 × 10−4 78.8 1.017 10.0 1.8 × 10−3 210 1.01 0.82 −9.0 × 10−4
  202 1.028 5.04 4.6 × 10−5