[phenixbb] unknown space group problems
emckee at cs.tamu.edu
Wed Mar 1 14:16:54 PST 2006
In the meantime, I tried the experiment of creating a symmetry object in
cctbx, and it accepts (159,159,159,90,90,120) but not the 109,109,109
On Wed, 1 Mar 2006, Thomas C. Terwilliger wrote:
> Hi Angela,
> I think the solution to the first problem is to index your data in the
> space group H3 instead of R3 (the hexagonal setting of R3 rather than the
> rhombohedral setting). This is the convention these days in many
> programs, including in the AutoSol wizard.
> The second problem I'm a little less clear on. Can you send me some output
> where this happens (or if you like, a tar file with the data) and I'll
> have a look at it?
> Tom T
> > I am trying to sovle MAD data using the PHENIX software. I am using the
> > AutoSol
> > wizard. My data is integrated in R3. Phenix keeps spitting out the error
> > that
> > this space group is either unknown or the cell dimensions are
> > inappropriate to
> > the space group (the are a=b=c=159 and alpha=beta=gamma=109). Is there a
> > glitch
> > with thi space group or am I doing something wrong. Phaser tends to have
> > the
> > same problem with this space group and I can not seem to get around it.
> > If I provide data in a different space group I can get past this problem
> > only to
> > be confronted with another problem regarding the column labels in my mtz
> > files.
> > I have six data sets collected. Two for each of three different
> > wavelengths.
> > Each of the two for a single wavelength is scaled seperately and then
> > merged
> > together using ccp4. I have taken a lot of effort to make sure that the
> > column
> > labels do not repeat in these files, yet I continually get column label
> > errors
> > when I run three mtz files in the AutoSol wizard (one mtz file for each
> > wavelength). I am getting the same errors in ccp4 as well. There must be
> > something basic that I am doing wrong with regards to processing my data
> > and
> > merging the mtzs together.
> > Thanks you for your help.
> > Angela
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