I am getting in habit of writing double emails.
I would say that refmac overestimates at early stages and truncate
underestimates (it is just an intuition, not based on theoretical or
empriical results)
Garib
On 23 Apr 2010, at 23:16, Ethan Merritt wrote:
> In a nutshell
> =============
> Is there a way to make solve/resolve behave reasonably if the data
> is twinned? Is there a recommended alternative path to clean up and
> maybe even auto-trace a map with 4-fold NCS but twinned data?
> Maybe Pirate/Buccaneer?
>
> In detail
> =========
> I'm fighting with a structure that is probably/maybe in P4(2).
>
> 2.6A data 98% complete
> Rmerge = 0.07 in P4
> Rmerge = 0.16 in P422 (note the disturbingly low value)
>
> Pointless is 88% confident it's P4(2).
>
> Laue Group Lklhd NetZc Zc+ Zc- CC CC- Rmeas R-
>
> = 1 P 4/m *** 0.916 4.68 9.36 4.67 0.94 0.47 0.09
> 0.30
> 10 P 4/m m m 0.000 6.83 6.83 0.00 0.68 0.00 0.20 0.00
>
> Truncate says the data is twinned, with a twinning fraction of 0.25.
> That is consistent with the bad-but-not-awful Rmerge in P422, right?
>
> I have a promising initial MR solution in P4(2) with four monomers
> in the a.s.u. It refines to R/Rfree = 0.36/0.38 in refmac but only
> if I
> enable the twinned data option. Twinning fraction refines to
> Twin fractions = 0.4322 0.5678
>
> My thought was to use the 4-fold NCS and solvent flattening in
> resolve to
> clean up and ideally auto-trace into the initial mediocre maps.
> The resolution is not great, but the 4-fold NCS should help a lot.
> Unfortunately, so far as I can figure out resolve ignores the twinning
> and is stuck dealing with R > 0.60 and extremely poor maps.
>
> I tried de-twinning the data, but this was not a great success.
> Should I believe the truncate estimate of 25% twinning fraction
> or the refmac estimate of 43%? Neither? In any case, feeding the
> supposedly detwinned data to either refmac or resolve produces
> worse results that I was getting before attempted detwinning.
>
> Any advice?
>
> --
> Ethan A Merritt
> Biomolecular Structure Center
> University of Washington, Seattle 98195-7742
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