Hi all,
There has been some discussion recently on the CootBB about the idea of incorporating built-in annotations in a structure, associated with specific residues.
I feel like this could be a really helpful addition both for end users of models (e.g the entry author could provide mark-up giving the activity of mutants at a particular position, comments on metal ion coordination, warnings of ambiguity in sequence or rotamer assignment, etc), and to aid collaboration during model building and refinement.
I guess this is probably not easily incorporated in a PDB due to limitations of the format, but I wonder does anyone know if this would be possible for mmCIF (or PDBx) files? The idea would be to have REMARKs that are uniquely associated with a particular residue or x,y,z position, and which could therefore be parsed and displayed by Coot, chimera, pymol etc. Preferably such annotations would be persistent - not deleted during refinement by phenix/refmac unless explicitly requested. Thoughts?
Cheers,
Oliver.
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