Roni Gordon wrote:
> I have used the CCP4 program "re-index" to add a screw axis before (e.g.
> P6 -> P61, P2 -> P21), but never to change the point group (e.g. PG4 ->
> PG422).
>
> I initially re-indexing the reflections without error, but refmac5 later
> complained that there were too many reflections for the given asymmetric
> unit; upon closer inspection, only the space group had changed, but the
> number of reflections had not decreased as expected.
>
> Am I missing something obvious here?
>
>
>
Well - you need to merge hkl and kh-l - these are equivalent in PG 422
and not equivalent in PG4.
So you need to use pointless or sortmtz to reassign the equivalent
reflections - see GUI - and then run SCALA again to merge them properly..
Eleanor
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