[phenixbb] unknown space group problems

Thomas C. Terwilliger terwilliger at lanl.gov
Wed Mar 1 13:30:51 PST 2006

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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