On a similar note, what should I do with water molecules with B-factor > 80 A^2? Should I refine their occupancies as well, or model something else?
I tried to Google why 80 A^2 is used in Coot and Phenix as default values, but I cannot find any reference. Is there any theoretical basis for choosing this value? Is there any link with the Wilson B?
Mohamed
On Tue, 23 Aug 2016 11:48:21 +0100, Mohamed Noor <[log in to unmask]> wrote:
>Dear all
>
>I have placed a few non-metal ions in my model, such as SO4(2-) and PO4(3-). After anisotropic B-factor refinement, the B-factor of these ions are about 140 A^2 and the residues closest to them are about 50 A^2. The model is refined to 1.9 A, with an average B-factor of 60.4 A^2.
>
>Although the local CC is at least 0.7, does the high B-factor mean these should be replaced with something else? If so, should it be something lighter?
>
>Thanks.
>Mohamed
|