Hi all,
I am fairly new user of Xplor, so excuse my question which might be of
minimal importance/difficulty.
So I am trying to use refine.py script to refine a crystal structure
with RDCs from one medium. Given that I have no NOEs nor any other
restrain, I only kept the rdc as restrains in the script input. The
result is a completely unfolded protein structure with hugh energy
coming mainly from torsion angle term.
I tried to use the tutorial which uses the gb1 protein, again removing
the NOE and dihedral restrains left with only RDCs. The result was the same.
So my questions are: is it at all possible to refine a crystal
structure only with RDCs? Are the NOEs absolutely necessary? What if I
add "artificial" h-bonds restrains at the helices? Is there any term in
the refine.py script which increase the penalty when the refined
structured deviates a lot from the crystal structure?
thank you!
Leonidas
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