Using SHELXL, restraints can be applied to symmetry equivalent atoms
so one can easily restrain the sulphate to be a regular tetrahedron by
restraining the S-O distances to be equal and the O1..O2, O1'..O2 etc.
distances to be equal (with or without target values). For details of
a similar
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
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
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
sorry for repeat. Link I gave in the previous mail should be:
www.ysbl.york.ac.uk/YSBLPrograms/index.jsp
Garib
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
Dear all
I have a sulfate ion sitting on a 2-fold axis. Should I put in pdb file
one S atom with occu=0.5 and two O atoms with occu=1, or should
I put one S and four O atoms all with occu=0.5?
Thanks for your inputs.
Jie
Hi Jie,
Depending on your resolution, you may be forced use to use S(0.5) and
4x(0.5) in order to restrain the SO4 to stay tetrahedral in refinement.
Cheers,
Charlie
Jie Liu wrote:
Dear all
I have a sulfate ion sitting on a 2-fold axis. Should I put in pdb file
one S atom with occu=0.5 and
Dear Jie,
It also depends on whether you believe the SO4 sits
with its internal two-fold along the crystal's two-fold
axis. If it does you should probably have a 0.5 occ
sulfur and two 1.0 occ oxygen atoms. If the symmetry
is not obeyed you will have to have four 0.5 occ oxygen
atoms.
Be
