> I have already changed occupancies as Eleanor mentioned, and got
> approximate values. But my hope is to try to get much precise ones if
> possible.
>
I never expected to preach the 'Kleywegt Gospel' in the ccp4bb,
but in this case what you need is more accurate answers, not more
precise ones
(or better both, but precision alone can be a problem, and you can
easily get
'precise' but inaccurate data easily by making the wrong assumptions
in your experiment)
http://en.wikipedia.org/wiki/Accuracy
> I have heard from my colleague SHELX can refine occupancies, and
> got its license. I'll next try SHELX.
I think that phenix.refine can also do occupancies ?
The problem is not if the program can do it, but if at your specific
case
you have enough information to do that in a meaningful way.
For a soaking experiment and 1.5 A data, I would say that Eleanor's
suggestion
of tuning Occ based on B, is as close as you would get, accurate
enough given the data,
although not necessarily too precise.
Tassos
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