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on 23/2/15 6:57 PM, jens Preben Morth <[log in to unmask]> wrote: > a horrible water molecule would fit in there :-) > > On 23/02/15 19:42, Keller, Jacob wrote: >> A little more info: >> >> -Resolution is 1.75 Ang at edge of detector, but I/sig was still ~3; > pushing integration to corners gives 1.66 Ang, but completeness is horrible. > The home setup was at the limit (without 2 theta.) >> >> -Data are horribly twinned with fractions of 58/42%, spacegroup is P3212. > Besides that, though, the data are really excellent. >> >> -Peak is 6.40 rmsd in Refmac-generated difference map. >> >> -Distance from blob-peak to Arg-N is 3.43 Ang, but the peak is obviously > not spherical. >> >> JPK Jacob, Jens may be correct. Is it possible it is a water molecule mixed with an alternate conformation for the Arg side chain? Notice a little blob of positive density next to the nitrogen atom. Could the guanidino group be partly flipped? (Just a suggestion to consider it probably is not). If you cannot find a convincing model it is a good idea to add a UNK/UNX atom to indicate ambiguity. Good luck Oliver