Apologies. I do indeed mean ZANUBA as Kay pointed out !!!
Tassos
On 5 Jan 2009, at 10:19, Kay Diederichs wrote:
Anastassis Perrakis schrieb:
2. USe the BALBES server in Garib's home page. This will 'expand'
your reflections to P1 and all space groups between P1 and your
assigned symmetr
Anastassis Perrakis schrieb:
2. USe the BALBES server in Garib's home page. This will 'expand' your
reflections to P1 and all space groups between P1 and your assigned
symmetry. Then it will try and refine the structure in all these space
groups. If the Rfree is significantly lower in one of
Hi -
What Ron says, is of course correct, you should refine your structure
in the highest symmetry space group consistent with the experimental
data.
The question though sometimes is exactly what is the highest symmetry
space group consistent with the experimental data.
Although I am fa
Hi.
If the most precise and accurate description of your crystal structure is the
orthorhombic one, you should average the replicated reflections and refine the
structure in C2221. If the crystals are orthorhombic and you refine and report
it in C2, you're producing a model that is larger and
Also try BALBES from the York site supplying the high symmetry data
and let it check things for you.
Sent from my iPhone
On 3 Jan 2009, at 14:40, James Holton wrote:
You should pick your free-R set in C2221 and then symmetry-expand it
to C2. Otherwise, every hkl in your "free" R set will
You should pick your free-R set in C2221 and then symmetry-expand it to
C2. Otherwise, every hkl in your "free" R set will have an NCS "mate"
in the working set, and using NCS restrains will completely invalidate
the free R analysis. That is, your free-R will be essentially equal to
the regul
Dear all,
I am now refining one structure in space group C2 with 2 molecules, however
we find the data can be processed in C2221 with 1 molecule. The questions
are:
1. Can I still use space group C2 instead of C2221, even if the two
molecules almost have crystallographic symmetry? Should I provid
