[phenixbb] TLS + anisotropic ADP mixed refinement
PAfonine at lbl.gov
Mon Feb 2 16:29:51 PST 2009
> I am trying to perform refinement on a model with three chains (two
> protein and one DNA... plus water, Cl, and a few other solventy
> things). The B factors for chain A are generally better than for the
> other two and I am thinking that the resolution (1.8Å) warrants
> attempting anisotropic individual adp refinement for at least chain A,
> and then using TLS for the other two.
You can do it in phenix.refine.
> So my strategy is:
> adp.individual.isotropic = "not Chain A"
> adp.individual.anisotropic = "Chain A"
> adp.tls = "Chain B"
> adp.tls = "Chain D"
This looks good too.
> Previously the model had only been refined with individual isotropic
> adp (no TLS). The starting model has an r_work=0.2079 and
> r_free=0.2427. With this new aniso/TLS strategy in the first
> macrocycle when it gets to the initial TLS refinement it completely
> blows up with r_work and r_free both going up to 60%
I have no idea why this happens. The only way I can answer is to
reproduce this problem myself. Could you please send me the data, model
and the exact command you used (including parameter files, if any).
More information about the phenixbb