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Hello Olivier-- > My situation is the following : I have the structures of two > individual domains (determined by NMR with NOE data) that I have > merged into one structure via a linker (resulting in a 246 residues > protein). The aim is now to correctly orient them. To do so, I have > been using RDC and SAXS data (from the full protein) and NOE data > (from individual domains) . I think that the RMSD and the ramachandran > statistics are not yet satisfactory. One problem is that, we had to > remove some NOE data (430 on 4000) for the residues which chemical > shifts changed too much between the individual and the linked form, > resulting in a loss of information of course. Now, I was wondering > how difficult it would be to use the information coming from the > variations of the chemical shifts between the individual and linked > forms and use it as ambiguous restraints ? The idea is derived from > the AIR definition of HADDOCK software. This certainly can be done. A concrete example of this for docking can be found in eginput/dock_dipolar_chemshift Also, make certain that the RAMA potential term is enabled. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkomqAcACgkQPK2zrJwS/lbmQwCdF9H+6zuz26mUR0oHa9a99iXj oJkAni9e8WB73VTw+rjDE5cCriRevL0P =mS2M -----END PGP SIGNATURE-----
