Deav Kavya, The acetate is probably conformationally disordered. I would examine the electron density maps to see if there might be an alternative orientation. If so, you could model this and with occupancies around 0.5 your validation problem would be solved and your model would probably be closer to the true situation in the crystal.
My 2 cts, Herman -----Ursprüngliche Nachricht----- Von: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] Im Auftrag von Kavyashree Manjunath Gesendet: Montag, 27. Mai 2013 18:15 An: CCP4BB@JISCMAIL.AC.UK Betreff: Re: [ccp4bb] Short contact between symmetry equivalents Sir, Ok yes. I tried with 0.5 occupancy, ended up getting positive density around acetate on both sides equally. Later I tried with 0.8, 0.99 for which the map was normal and also validation did not report it as short contact. Is it ok if I give 0.99 occupancy? Thank you Regards Kavya > > It does not interact - you cannot have 1.8A distance between atoms. > Assuming that it is indeed acetate it must be partially occupied, 0.5 > or less. Keep in mind that when you lower occupancy you may see > additional density for whatever occupies the space on the other side > of the symmetry element (e.g. water) which you may need to model. > > > > -- > Oh, suddenly throwing a giraffe into a volcano to make water is crazy? > Julian, King of > Lemurs > > > -- > This message has been scanned for viruses and dangerous content by > MailScanner, and is believed to be clean. > > -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean.
