Re: [ccp4bb] AW: [ccp4bb] Phenix: heavy atoms

2015-04-15 Thread Ian Tickle
See here for definition of polar point group: http://pd.chem.ucl.ac.uk/pdnn/symm2/polar1.htm . SG P321 is in PG 32 which has a unique point where the axes intersect so is not polar. Note that non-centrosymmetric non-enantiomorphic PGs m, mm2, 3m, 4mm and 6mm are also polar, so it's not just

Re: [ccp4bb] AW: [ccp4bb] Phenix: heavy atoms

2015-04-15 Thread Clemens Grimm
herman.schreu...@sanofi.com wrote: Polar space groups have none or a single rotation axis, e.g. P1, P2x, P3x, P4x, P6x. Otherwise Tims argument is valid. Dear Herman, Is there really a general definition what a 'polar space group' is? For example, SG P321 would have more than a single

[ccp4bb] AW: [ccp4bb] Phenix: heavy atoms

2015-04-15 Thread Herman . Schreuder
Dear Natalia, First a quick correction to avoid confusion: P2(1)2(1)2(1) is not polar. Polar space groups have none or a single rotation axis, e.g. P1, P2x, P3x, P4x, P6x. Otherwise Tims argument is valid. In coot, I would switch on symmetry and use a fairly large box and see whether