Best way of refining SO4 two-fold axis is to put al occupancies equal
to 0.5 and refine like that.
You may need to use newer version to deal better with atoms in
special position. Have a look:
www.ysbl.york.ac.uk/YSBLprograms/index.jsp
You can go from this site to latest refmac site.
Any further problems with this refinement please let me know.
Garib
P.S. You can put restraints between symmetry related atoms (you do
not need them in this case) using keywords. There are keywords to
deal with them. You
can find them the same site as the latest refmac.
On 11 Jan 2008, at 19:58, Jie Liu wrote:
I've played around for a while, also read the manual
and googled the internet, but just couldn't find a way
to set up the restraints to the symmetry related atoms
in Refmac5. Could anyone please kindly advice me
how to do that?
Thank you!!!
Jie
Eleanor Dodson wrote:
It needs Garib to answer this!
Eleanor
Charlie Bond wrote:
Eleanor Dodson wrote:
It should be more or less equivalent, but better I think to put
1S at
0.5 occ and 2O at occ = 1
At least in REFMAC the restraints to the symmetry atoms should
be set up
But if you do that, some of the bond angles will be unrestrained,
won't
they?: O1-S-O2 will be OK, but O1-S-O1' and O2-S-O2' will not. Or is
refmac cleverer than I think?
Cheers,
Charlie
