Hi Xuewe, > Using the cifs from the new CCPEM library did the trick. Cifs from Phenix or > an older version of CCP4 failed. I am not sure why (is there a flag in the > cifs to > tell Coot whether the molecule is a polymer or individual units?) > > For others who may also face this issue: Cifs files from Phenix and Coot use > different atom names in the SGN and IDS units. There is a standard for atom names defined in the PDB's chemical component dictionary. The correct atom names are here: http://ligand-expo.rcsb.org/pyapps/ldHandler.py?formid=cc-index-search&target=SGN&operation=ccid http://ligand-expo.rcsb.org/pyapps/ldHandler.py?formid=cc-index-search&target=IDS&operation=ccid
Both haven't changed in years. If any program is using the wrong atom names, please report that to the developer so that the restraint files can be corrected. Cheers, Robbie <snip> ######################################################################## To unsubscribe from the COOT list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=COOT&A=1 This message was issued to members of www.jiscmail.ac.uk/COOT, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
