I would second what Eleanor has to say about the relationship of your C2221
cell to the P212121 cell. When I have had cases where there is a peak in the
self Patterson function that is as high as yours (99.471% is essentially 100%),
it means that the peak at 1/2, 0, 0 in the self Patterson is
No attachments Lande Fu?
Your C2221 cell is pretty obviously related to the orthorhombic one.
(a b c )-C2221 ~ (2b 2c a)P212121
The cell volume of C2221 cell is ~ 4 x P212121 cell. -
8 symmetry related copies for C2221 and 4 for P212121
so if there are 2 molecules in P212121 ASU you expect 4 in
Hello again, the R- and R-free are pretty high so there might be a problem with
the space group or you may not have found all the molecules in the asymmetric
unit. Are there big gaps in the packing with electron density to suggest
additional molecules? Have you tried the option to input the
Well - it is hard to comment without more information, but many crystals do
have tNCS and yield perfectly satisfactory solutions..
How many molecules do you expect in the asymmetric unit? Look at
the Matthewscoefficient suggestions to guess that.
What are the fractional coordinates of the
Hello Lande, the map which you have fitted looks quite good, as does the
diffraction pattern. At that resolution it will benefit from anisotropic
refinement, I think. What sort of R-and R-free do you have? You mentioned they
are high with some of your solutions. What does the solvent content
