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
