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Re: [ccp4bb] Sulfate ion on 2-fold axis - Garib?
 

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CCP4bb <-- 2008 <-- January 2008 <-- 11 January 2008
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Subject: Re: Sulfate ion on 2-fold axis - Garib?
From: Jie Liu jie {- at -} TRIMER {- dot -} MED {- dot -} CORNELL {- dot -} EDU
Date: 2008-01-11 		Next message:
Subject: Re: Sulfate ion on 2-fold axis - Garib?
From: Garib Murshudov garib {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2008-01-11


Subject: Re: Sulfate ion on 2-fold axis - Garib?
From: Garib Murshudov garib {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2008-01-11
Best way of refining SO4 two-fold axis is to put al occupancies equal
to 0.5 and refine like that.
You may need to use newer version to deal better with atoms in
special position. Have a look:

www.ysbl.york.ac.uk/YSBLprograms/index.jsp

You can go from this site to latest refmac site.
Any further problems with this refinement please let me know.

Garib

P.S. You can put restraints between symmetry related atoms (you do
not need them in this case) using keywords. There are keywords to
deal with them. You
can find them the same site as the latest refmac.


On 11 Jan 2008, at 19:58, Jie Liu wrote:

> I've played around for a while, also read the manual
> and googled the internet, but just couldn't find a way
> to set up the restraints to the symmetry related atoms
> in Refmac5. Could anyone please kindly advice me
> how to do that?
>
> Thank you!!!
>
> Jie
>
> Eleanor Dodson wrote:
>
>> It needs Garib to answer this!
>> Eleanor
>>
>> Charlie Bond wrote:
>>> Eleanor Dodson wrote:
>>>
>>>> It should be more or less equivalent, but better I think to put
>>>> 1S at
>>>> 0.5 occ and 2O at occ = 1
>>>>
>>>> At least in REFMAC the restraints to the symmetry atoms should
>>>> be set up
>>>>
>>>
>>> But if you do that, some of the bond angles will be unrestrained,
>>> won't
>>> they?: O1-S-O2 will be OK, but O1-S-O1' and O2-S-O2' will not. Or is
>>> refmac cleverer than I think?
>>>
>>> Cheers,
>>> Charlie
>>>
>

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CCP4bb <-- 2008 <-- January 2008 <-- 11 January 2008
Previous message:
Subject: Re: Sulfate ion on 2-fold axis - Garib?
From: Jie Liu jie {- at -} TRIMER {- dot -} MED {- dot -} CORNELL {- dot -} EDU
Date: 2008-01-11 		Next message:
Subject: Re: Sulfate ion on 2-fold axis - Garib?
From: Garib Murshudov garib {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2008-01-11


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