Dear All,
I wonder whether someone has a quick authoritative answer (admitting a
little
rtfm or rtfc on my side might help) how refinement programs read and
understand the charged symbols MG2+ for example and whether
they properly use the corresponding scattering factor curves.
Does everyone read the 77-78 for element and 79-80 for charge,
as PDB format states? I recall refmac does read 13-14 for the
atom symbol at least w/o problem. How about the say 2+ in 15-16?
In summary the question is
- where do the various refi programs read atom and charge from
- if they do, do they use the proper scat curve/coeff for ions?
Thx, BR
PS: I am aware that the difference atom/ion affects only the low sintol
region of the scattering factor curve but it is still interesting
to know.....
-----------------------------------------------------------------
Bernhard Rupp
[log in to unmask]
http://www.ruppweb.org/
-----------------------------------------------------------------
The hard part about playing chicken
is to know when to flinch
-----------------------------------------------------------------
|