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:[log in to unmask]] Im Auftrag von
> Kavyashree Manjunath
> Gesendet: Montag, 27. Mai 2013 18:15
> An: [log in to unmask]
> 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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