I use them a lot - at least the PHIC FOM columns to check things like
DANO maps to decide whether a H2O is actuallya SO4 - etc..
For that the phases need only be "good enough" so it really doesnt
matter for that whether the solvent is included or not..
For a more complete PHIC have you looked at the Clipper utilities ( Ask
Kevin Cowtan for details) but they are in the latest release..
Eleanor
Ian Tickle wrote:
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Hi, apropos a comment I made in a post last week:
As an aside, arguably FC/PHIC should contain the solvent contribution
(in which case the PHIC column will be redundant), since we use it to
compute Fc maps for real-space density correlation with 2mFo-DFc maps
and ideally we should be correlating estimates of the same thing!
can I ask:
1. Who uses the FC/PHIC columns from Refmac?
2. What do you use them for?
3. Does the way you use them require that the disordered solvent
contribution be excluded (as now), or ideally should it be included (as
I would like)?
4. Finally is there an alternative way of getting the total Fcalc for
the entire model (within CCP4 & preferably using FFT - I'm aware other
packages can do this). For example, according to the documentation,
sfcheck uses an ad hoc 'soft resolution cutoff' which essentially
excludes the disordered solvent contribution from Fcalc, but I'm not
convinced that this is the right way to go to take proper account of it.
-- Ian
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