Qs.. 1) You are using the same dictionaries for both REFMAC and COOT? 2) What happens in refmac if you just use REFI IDEALISE? And turn on the option for REFMAC to MONITOR MANY - it might tell you if there is some clash which is overriding the geometry restraints.. Eleanor
On Wed, 3 Apr 2019 at 12:24, "Deniz Üresin" <deniz.uere...@web.de> wrote: > 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/ > > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
