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Hello Mikaela-- > > I am doing structure refinement with refine.py in xplor on a protein that > contains two Zn atoms. My input structure (crystal structure of a similar > protein) has the Zn atoms in the pdb but the XPLOR output pdb files don't > contain Zn and the regions that should be coordinated to zinc are taking on > incorrect features. What is the proper method to get xplor to take the Zn > into account? Thank you for your help with this. Usually, one needs to generate a patch to add the Zn atoms, bonds and angles, although it's also possible to use distance restraints to represent bonds. Do you know the geometry of your zinc centers? Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAku57pQACgkQPK2zrJwS/la8EwCfYA3eoY5muUNlUGP5Ekpuz7/+ viAAn1DaZy8UCaaUeLsI0xzPLy9nG5fW =d2cV -----END PGP SIGNATURE-----
