Hi Bithika,
Basically, I combined the coordinates of the two different conformations of
the ligand (e.g. *ZZZ*), which modeled in Coot individually, in one pdb, and
then put A/B label in front of the residue code and set the occupancy to
0.5, e.g.
ATOM 4052 O2A*AZZZ* X1234 -42.055 -10.565 -13.483 *0.50*50.93
O
ATOM 4053 O2A*BZZZ* X1234 -40.667 -10.029 -15.836 *0.50*59.20
O
Kind regards,
Matt
2008/6/10 Bithika Bera <[EMAIL PROTECTED]>:
> Hi Matt,
> Could you please pass me all advices regarding 'refine the
> ligand in half occupancy'.
> And which one is working for you.
>
> Thanks,
> bb
>
>
> *Matthew Chu <[EMAIL PROTECTED]>* wrote:
>
> Thank you for all the advices, I am now able to refine the ligand in half
> occupancy!
>
> Matt
>
>
>
> 2008/6/10 Guillaume Marassio <[EMAIL PROTECTED]>:
>
>> I'am not sure it is your problem but you can try with A and B before the
>> residue number.
>> Hope it will be helpfull.
>> Guillaume Marassio
>>
>> Matthew Chu a écrit :
>>
>> Dear All,
>>>
>>> Can anyone teach me how to refine a ligand in a protein structure with
>>> half occupancy in refmac?
>>> I have tried to combine the coordinates of the two different
>>> conformations of that particular ligand in one pdb, after modeling in Coot
>>> individually, and then changed the occupancy to 0.5 for each of the
>>> conformation. However, I couldn't manage to refine this pdb in Refmac.
>>> Thanks in advance!
>>>
>>> Best regards,
>>> Matt
>>>
>>>
>>>
>>> ----------------------------------------------------------------------------
>>> Matthew LH Chu
>>> PhD Student
>>> School of Pharmacy and Pharmaceutical Sciences
>>> University of Manchester
>>>
>>> ----------------------------------------------------------------------------
>>>
>>
>>
>>
>
>
> --
>
> ----------------------------------------------------------------------------
> Matthew LH Chu
> PhD Student
> School of Pharmacy and Pharmaceutical Sciences
> University of Manchester
>
> ----------------------------------------------------------------------------
>
>
>
--
----------------------------------------------------------------------------
Matthew LH Chu
PhD Student
School of Pharmacy and Pharmaceutical Sciences
University of Manchester
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