Dear all, a dummy question: I had processed a data set with HKL2000 to produce a P212121.sca file. Phaser seems to find MR solution with P22121 "alternative" spacegroup option. Now I want to do rigid body refinement with Refmac in CCP4i, there is no longer option for me to choose P22121. Apparently I could have run back to the lab to reprocess the scalepack, but I would rather ask for your suggestions as a case study. I tried to modify the P212121 spacegroup label in the .sca file to P22121 (line 3 header), redo the scalepack2mtz, and then use the newer mtz file as an input for Refmac, result: Refmac complains not to have such a spacegroup.
How do I get around with this, without a trip back to the HKL2000? Thank you! Jacob Wong
