Dear Wulf,
I have had a similar experience recently when water treatment in SHELXL
became a nightmare - as you say they
started shifting away even if those were clear water sites. I have not found
a final solution to this but
I was not worried by those where density disappeared - those were the
A few remarks:
I still believe that this is related to the max. likelihood vs.
conjugated gradients and FFT vs. full summation Fourier and bulk
solvent treatment in those programs.
- max. likelihood is a refinement target function, and conjugated
gradients is an optimization method.
- FFT
Hi Wulf,
For your waters that move slightly out of the centre of density I think SHELX
FAQ #27 would apply:
Q27: Some Waters are moving away from the centre of density toward the corner
of the density.
What is going on ?
George: We have sometimes seen atoms move to the edge of density in a
Dear all,
I am blessed/tormented with a 0.8 A data set for a small protein. I
first refined it using COOT/REFMAC5 until I deemed it done, which meant
manually adding quite a few water molecules that were weak and a little
more distant to the protein. R is 10.2%, R-free is 10.8%.
I realize
