Yes, Christian - that has happened to me. I found it by using the Validation Density fit., and noticing that a residue number which was not meant to exist had a Density fit bar. As you say there was a stray atom with that ID - totally incorrect - in the coordinate file..
Eleanor On Wed, 10 Apr 2019 at 19:41, Christian Roth <christianroth...@gmail.com> wrote: > Well I think I recall one instance where it worked for me the way you > describe. I think there was either a stray residue atom somewhere or a > numbering not quite right. Could it be that this happens for you after > autobuilding? > > Cheers > > On Wed, Apr 10, 2019 at 7:11 PM Hillen, Hauke <hauke.hil...@mpibpc.mpg.de> > wrote: > >> Dear all, >> >> Thank you for your many suggestions! >> Indeed, I was not able to fix the issue to my satisfaction. As Paul >> suspected, set_add_terminal_residue_do_post_refine was already set to 0. >> The triple-refine also did not improve anything. I also checked for the TER >> records, which I also suspected first, but there are none in my PDB file. >> >> The workaround solution was to delete a larger number of residues and >> eventually start adding from the opposite end of the chain I was adding >> previously. For some reason, this worked in multiple instances. However, it >> was a trial-and-error of how many residues I had to first remove and then >> re-add to make it work. >> >> I am still puzzled by this - please let me know if anybody ever gets to >> the root of this. >> >> Kind regards, >> Hauke >> ######################################################################## >> >> 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 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
