[phenixbb] P43212 spacegroup change to C2221?
c.leigh.allen at gmail.com
Tue Aug 25 09:47:27 PDT 2009
Hello Phenix users.
I recently solved the structure of my enzyme using SAD to a resolution of
1.9A. The R values were 0.19/0.25 and the space group was P43212 with a
unit cell ~80, 80, 220.
I then starting collecting datasets cocrystallized with ATP analogs and
noticed that a lot of my datasets have a different unit cell when scaled in
P43212. It comes out to be ~60, 60, 220 and I can NOT get a solution in
Phaser with this data. If I scale it in C2221, then the unit cell is the
same (80, 80, 220), but upon refinement, the R factors don't go much below
0.26/0.32. Has anyone ever seen something like this happen? I'm unsure if
I should feel like the solution is C2221 since there are space groups of
higher symmetry with similar residuals that seem plausible in indexing just
the smaller unit cell. Should I keep trying to get a solution out of the
data that leads to different unit cell parameters, but has higher symmetry?
Xtriage seems to find twinning, but I think it's from NCS since my ASU
contains a homodimer. I could also be wrong about this...
Thanks in advance for any advice!
Department of Chemistry
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