[phenixbb] Another questions: water for adp and partial occupancy

Pavel Afonine PAfonine at lbl.gov
Thu Oct 22 14:02:47 PDT 2009

Hi Young-Jin,

it depends on the resolution. At high resolution, say higher than 1.2A, 
you may want to refine water with anisotropic ADPs. Also, water may 
occupy a partial site or be in alternative position, so you need to 
refine the occupancy. For example, there are plenty of such waters in 
Aldose Reductase structure refined at 0.66A resolution.


On 10/22/09 1:56 PM, Young-Jin Cho wrote:
> Hi,
> I thought we should put water molecules as isotropic and full occupancies. However, I saw different cases. So I am wondering the reasons for putting waters as anisotropic and with partial occupancies in an active sites. Does any one have this kind of experience or can you explain the advantage or disadvante of this types of strategy?
> Thanks in advance,
> Young-Jin Cho 
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