Hello,
I'm trying to refine the structure of a protein mutant that has an unnatural amino acid in it. I created a restraint file for the AA and the mutation worked fine in COOT. But when I use refmac5 for refinement, it always changes the bond angle in the sidechain (an azide group, which should have a bond angle of 180°). I set the SD of the angle to 0 but that didn't help (the "refined" bond angle ends up somewhere between 120 and 150°).
Is there any other way to tell refmac5 to not alter that bond angle?
Thanks in advance,
Deniz Üresin
_________
Deniz Üresin
Institut für Biophysik
Johann Wolfgang Goethe-Universität Frankfurt am Main
http://www.biophys.uni-frankfurt.de/~bredenbeck/
http://www.biophys.uni-frankfurt.de/~bredenbeck/
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