Dear colleagues,
I want to deposit one structure, but ADIT reports tens more waters
that are further than 3.5 AA away from macromolecule atoms. I
inspected about half of them manually, but all of them are OK. I have
observed this "incorrect behavior" of ADIT also in one previous
structure for deposition, but just ignored three or four reports,
because I knew, I was doing the right thing. Does anyone know how to
solve this problem?
I have already tried:
- changing HETATM to ATOM
- assigning different chain ID for waters to have same ID as protein chain
- renumbering of residues (not in this case, but the previous one)
I do not have to solve this problem, but I do not want to have so
strange Validation Report from ADIT.
Many thanks for any idea.
Petr
PS: Not important, but refined with REFMAC5 at medium resolution.
--
Petr Kolenko
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http://kolda.webz.cz
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