Refinement and model building preceded using one molecule (chain A) in the asymmetric unit, with the other chains built using non-crystallographic symmetry operators.
In particular, a recently reported agonist-bound human A2AR crystallographic structure (PDB ID: 3QAK) and a homology model of the human A3R, built using this A2AR structure as a template, were used to perform docking simulations of both isomers.
The model was built using SWISS-MODEL.
The graphs were built using R3.0.2.
The model was built using MathSBML [ 77].
The dot-plots were built using Excel.
The observations are interpreted using the crystallographic structure of scheelite.
guyanensis was generated using the crystallographic structure of the bovine protein (PDB 1z2B) as template [ 28].
All side-chains in all models (including the crystallographic LTO state) were then re-built using SCWRL4 (Krivov et al., 2009).
The homotetramer structures were built manually using the non-crystallographic symmetry operators derived from the template.
