[phenixbb] How do different sections of TLS groups affect refinment
Pavel Afonine
PAfonine at lbl.gov
Wed Jan 20 16:02:47 PST 2010
> There are many examples of helices flexing or breaking in comparing
> strucures of the same protein bound to different ligands, so don't
> worry about that.
>
If I understood your point correctly... I think there are two different
things:
1) different helix shapes across multiple crystal structures (and
multiple datasets associated with them), and
2) a helix in a particular crystal structure (with one single dataset
associated with it) that flexes-bends-brakes back-and-forth enough to
accept that it can be broken down into multiple (tls-refinable) rigid
bodies.
In refinement we deal with "2)" and therefore I was skeptical about such
possibility.
Pavel.
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