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[ccp4bb]: map coefficients in Refmac and CNS
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Dear all,
Well, I did take some time for RTFM, looking at sites, and archives but could
not find exactly the point.
Anyhow, references are welcome.
I am refining a structure with a ligand (AMP). The ligand density is, say,
only reasonable (well, depending on the program...).
Using CNS, the (u m F_c- v D Fo) phi_calc maps
with u and v = 2 and 1 and u and v = 1 and 1 output by the program are pretty
nice around the ligand. Ohterwise, when I use
REFMAC, I calculate maps
using FWT/PHWT (for the weighted 2Fo-fC style) and DELFWT/PHDELWT (for the Fo-
Fc style) (although refmac also outputs a PHIC),
and these
do not show a good density around the ligand, in fact showing breakages in some
parts (as if the ligand were other
roughly similar one ...).
So, questions:
1) Refmac estimates m and D based on the R-free set and deals properly the
absent reflections to avoid model bias on the map coefficientes
... Does CNS do this too ? I could not find this information in either the CNS
documentation or
in an old X-plor manual ...
2) What is the so called phi_calc phase in CNS ? The corresponding PHIC of
REFMAC, that is, based solely on the model coordinates ?
But, should these phases not bias the density
towards the model
and then explain why I see a better density around my ligand in CNS maps ?
3) Also, where could I find information on how PHIWT and DELPHIWT in refmac are
calculated ? In the initial article (Acta Cryst.
D53, 240-255, 1997), it is annotated to calculate the maps with phi_c (phi in
greek). When did those "new" weighted phases
(PHWT and PHDELWT) were introduced (in refmac or wherever) ?
Resolution is 2.0.
Thanks for any response, point to literature, etc...
Jorge