Re: [ccp4bb] refine structure with mtz file in P212121 or P222?

2014-09-05 Thread Eleanor Dodson
Point 1) You don't need to reindex the data to change SG from P222 to P212121. Indexing and integration use the lattice type , and scaling the point group - not the space group. The only difference between the 2 space groups is that the odd axial reflections will be assent in P212121. Point 2)

Re: [ccp4bb] refine structure with mtz file in P212121 or P222?

2014-09-05 Thread Roger Rowlett
As always, look at the unit cell packing of your alternative solutions. In all likelihood one of these two solutions from Phaser should pack sensibly in the unit cell, and the other will not. You may get some sort of quasi-reasonable-looking electron density out of the wrong solution

Re: [ccp4bb] refine structure with mtz file in P212121 or P222?

2014-09-05 Thread Wei Shi
Thank you! Yes, the PDB file defines the SG as P212121. When I load pdb file from phaser (P222 mtz file as data and the solution is in P212121) into Phenix.refine, Phenix.refine automatically assumes that the space group is P212121. I am not sure in this case why using P222 mtz and P212121 mtz to