[phenixbb] refine structure with mtz file in P212121 or P222?

Wei Shi wei.shi118 at gmail.com
Fri Sep 5 08:54:42 PDT 2014

Hi all,
I am working with a protein-ligand complex structure. The data was indexed
with XDS and mtz file is generated using Phenix---Reflection
tools---Reflection file editor. The space group used was P222. Then, I used
the Phenix---Molecular replacement to find a solution (try all possible in
same pointgroup), and the MR solution was in space group P212121. And then,
I reindexed the data in XDS using space group P212121 and then generate the
mtz file in space group P212121. So, I have two mtz file, in space group
P212121 and P222.
When I refine the MR solution with the different mtz files, the map
generated is not same for the ligand. The statisitcs is better with P222
mtz file than P212121 mtz file. I am wondering why the density for the
ligand and the statistics is different using mtz file in different space
groups and which mtz file should I use to get the final structure model.

Thank you so much!

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