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: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
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