Point 1) You don't need to reindex the data to change SG from P222 to P212121. Indexing and integration use the lattice type , and scaling the point group - not the space group. The only difference between the 2 space groups is that the odd axial reflections will be assent in P212121.
Point 2) That is very very strange - if your solution is found for SG P212121 it is surprising if the refinement works better in P222! But check how the refinement and map generation is done. If the PDB file defines the SG as P212121 then maybe the refinement assumes the mtz file should also have that symmetry.. On 5 September 2014 16:54, Wei Shi <wei.shi...@gmail.com> wrote: > 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! > > Best, > Wei >
