Norman,
the value of free-R alone doesn't tell a whole lot, though the numbers you quote seem good given the resolution. What's Rwork?
The behavior of free-R you tell is also totally expected: in rigid-body refinement there are way less refinable parameters!
Most likely you should proceed with individual coordinate refinement, may be using SA.
If you send me the input model and data files (off-list of course!), I might be able to suggest the optimal refinement strategy.
Pavel
On Thu, Jul 19, 2012 at 7:24 PM, Norman zhu
<[log in to unmask]> wrote:
hello everyone
I just noticed my model would give two very different Rfree
values from refmac depending which mode I use to refine it. Rigid
body it gives a Rfree value of 24.57% while restrained refinement
gives a value of 27.96%. Both are processed at 3.1angstrom
resolution. I am confused as to which number to believe. Should I
keep refining with RB refinement or go back to RR even though it give
me a higher Rfree value? Thanks.
Norman Zhu
Department of Chemistry
San Diego State University
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