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Once you pick the crystal setting you use to index all subsequent choices
will be correct for that setting. E.g. your molecular replacement or phasing
will give the results for the choosen setting and CNS will likewise create
Fcalcs that match the choice you made to index your data. So only when you
have to merge batches of data that have been independently indexed do you run
the risk that the individual batches do not all match up. Once you get that
step right everything else falls in step. Phil's new program should be a big
help here.
Bart
Hi Bart:
Sorry if I am being clueless (which is hardly unusual), but how would a
data processing program know in advance which way (eg) CNS would choose h
and k for purposes of calculating Fcalcs from say a PDB file placed in a
trigonal cell (by whatever means)? Presumably the choice that (eg) CNS
makes is an arbitrary one, but even if it were not arbitrary, how can a
data processing program know this in advance?
Bill
