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On Wednesday 31 January 2007 06:10, Georg Zocher wrote: > First of all, I would like to thank you for your comments. > > After consideration of all your comments, I conclude that there are > three possibilities. > > 1.) search for some particularly poorly-behaved regions using > parvati-server > a.) refining the occupancy of that atoms and/or I do not see what occupancy has to do with it. Is the occupancy of your molecule in question? > b.) tightening the restraints Yes, but that is a global change, not local to some particular region. What I tried to suggest was: c.) If some particular ligand/loop/subdomain/molecule is poorly behaved when refined anisotropically, change it to an isotropic model instead. > If I tighten the restraints, the anisotropic model may not be > statistically justified, which seems to be the case. Other way round. Tightening the restraints is notionally the same as adding observations. This improves the observation/parameter and makes your model statistically more justified. The extreme case of this is to set the restraints so tight that you end up with an anisotropic description of an isotropic model. So your statement needs an extra word: "_Even_ if I tighten the restraints, the anisotropic model may not be statistically justified".