No. Some of them have 2.7 AA contacts to main chain!, some of them are in second, or third solvatation shell. And they are not distributed around some special area. It is somehow random.
Thanks anyway! Petr 2011/6/22 Charles Allerston <charles.allers...@sgc.ox.ac.uk>: > Are they bound to the symmetry-related molecule? > > cheers, > > charlie > > > Dr. Charles Allerston > Genome Integrity Group > Structural Genomics Consortium > Nuffield Department of Medicine > Old Road Campus > University of Oxford > OX3 7DQ > http://www.sgc.ox.ac.uk/ > > > > > -----Original Message----- > From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Petr > Kolenko > Sent: 22 June 2011 12:18 > To: CCP4BB@JISCMAIL.AC.UK > Subject: [ccp4bb] Waters in ADIT > > 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 > kole...@imc.cas.cz > http://kolda.webz.cz > -- Petr Kolenko kole...@imc.cas.cz http://kolda.webz.cz
