Hello, I want to calculate a DNA duplex structure with a palindromic sequence from NMR data, means I have the NOE restraints only from half of the duplex. In my case the center is not a normal Watson-Crick base pair but two modified bases, which coordinate linear a metal ion. At first I just duplicated the NOE restraints for the others, but the structures looked really bad. So the idea was to calculate the upper half, copy it for the lower one and set it in the right way together. Is there any possibility to do so with xplor NIH? And can I optimize the whole structure afterwards?
Thanks Silke
