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William Scott wrote:
My main point is that if you simply take a pdb file from say a hexagonal crystal, put it into a trigonal cell, use (eg) CNS to calculate Fcalcs, there is no way to know in advance which way to index a native data set that never sees or knows about any of this.
I think we can agree on that. But back to the original question- Only one single dataset is involved(so no possibility for inconsistent indexing), and as I read it the molecule was placed by molecular replacement against that same dataset. Furthermore the R-free after rigid-body refinement was in the 35% range, which I think is unlikely if the lattice is mis-oriented 120 degrees. I would agree with the original poster that it is a refinement problem, not an indexing problem. Ed
