Hello,
I have a refined 1.8A structure that I wonder
if I could squeeze out some anisotropy information. I did TLS refinement on
the protein, and it helped my Rfree. But I would like to ask a
biological question based on the thermal movement of only a few waters (7
total). In theory, that is not adding a lot of parameters for anisotropy
refinement because I am not refining anisotropy of the whole protein. Correct me
if I am wrong. So,
1) How do I use Refmac to refine anisotropic B's on
only 7 waters? There is an option to use "mixed" for B factor refinement, but I
don't know how to define the atoms.
2) If this can be done, given my resolution, how
much confidence can I put in my anisotropy refinement of those waters? In
another word, if I do see thermal ellipsoids of the waters, are they
believable? And if I don't, is it because my resolution
isn't high enough to see it anyways?
I have a total of ~1700 atoms, and ~24000 unique
reflections at 1.8A resolution.
Thanks!
Joseph
