Dear Sir, Ok Sir. I will check for other possible orientations. Thank you all for the Help..
Regards Kavya > 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:[email protected]] Im Auftrag von > Kavyashree Manjunath > Gesendet: Montag, 27. Mai 2013 18:15 > An: [email protected] > 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. > > -- > 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.
