Perhaps I should have mentioned that I'm working with an MTZ file created from merged scalepack input... I was simply wondering I can't seem to use sortmtz to perform the k->h, h->k, -l->l transformation and have it merge these directly? It doesn't seem to want to merge from a merged file...
Roni On Mon, 2008-06-23 at 11:21 +0100, Eleanor Dodson wrote: > 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 > >
