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Hello, A shelxl question. I have done anisotropic refinement of a 1.45 A structure with SHELXL. I wanted to create thermal ellipsoids for an Fe-S cluster with Xtalview. 3 of the 4 irons of this cluster are "Non positive definite" (NPD) and so the program uses isotropic B-factors to create the ellipsoid. My questions are 1.One of the iron atoms is not NPD, what could be the difference. The output file is from a least square refinement. 2. Can I manually change the anisotropic B-values of the NPD atoms to those of the same atoms that are not, would that be unacceptable. Of course I want to do it the right way, but dont know how. Appreciate any help. Thanks. Arti Pandey
