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-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Hi Ed, just FYI: while this does not apply in the ccp4/mtz world, the fact you might be missing is that in some refinement environments merging is carried out by the refinement program so that the actual data can be kept unmerged and e.g. the information you refer to does not get lost (although scaling would smoothen it to a certain extent but at least does not erase it as mergin does). In that case you could expand to P1 (as far as I understand). best, Tim On 04/29/2013 04:13 PM, Edward A. Berry wrote: > [log in to unmask] wrote: >> I would process or expand the data to P1, also expand your pdb >> file to P1 and refine in P1 to see what happens. I would also run >> Phaser or some other molecular replacement program on the P1 data >> to see what comes out. > > > process or expand? I don't understand how there can really be a > choice here. If the data is expanded from higher symmetry, it will > precisely have that higher symmetry, i.e. all reflections that were > equivalent in the higher symmetry will be identical. Any > information about asymmetry was lost when the data were merged in > the higher symmetry space group. Won't refinement by minimizing a > target function have exactly the same solution? > > Or not exactly, because the refinement program can introduce > asymmetry by allowing different phases for the equivalent > reflections. But where is the information to generate that > asymmetry coming from? > > There is probably something I'm missing here, but i would > definitely reprocess in the lower symmetry if the rotation angle > was sufficient to give good completeness. > > eab > - -- - -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.12 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iD8DBQFRfo5lUxlJ7aRr7hoRAkHvAJ9VRWDjbH8gcF1OW5vfprehPJDCUwCfTHoA nv3mtZH/Em2VlbDh9IFDvoU= =F/Om -----END PGP SIGNATURE-----