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Figure 2
Constrained modelling algorithm in SCT. First, candidate full atomistic structures of the target macromolecule are generated. That illustrated is for human IgA1, taken from Boehm et al. (1999BB9). A grid transformation is performed on each structure to produce a lower-resolution (coarse-grained) sphere model, which is used to calculate a theoretical scattering curve via the Debye equation. The R factor determines if the theoretical curve reproduces the experimental curve in the same Q range. Models with low R factors are inferred to represent the average solution structure.

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