Re: [ccp4bb] Twin or underestimation of symmetry

2013-07-30 Thread Jeffrey D Brodin
] Twin or underestimation of symmetry -BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Jeffrey, how complete is you model, i.e. what is the ratio between the number of atoms in the PDB file (without solvent/ ligands) and the expected number of atoms as calculated from the sequence? If a

Re: [ccp4bb] Twin or underestimation of symmetry

2013-07-30 Thread Phoebe A. Rice
of Tim Gruene [t...@shelx.uni-ac.gwdg.de] Sent: Tuesday, July 30, 2013 7:26 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Twin or underestimation of symmetry -BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Jeffrey, how complete is you model, i.e. what is the ratio between the number of

Re: [ccp4bb] Twin or underestimation of symmetry

2013-07-30 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Jeffrey, how complete is you model, i.e. what is the ratio between the number of atoms in the PDB file (without solvent/ ligands) and the expected number of atoms as calculated from the sequence? If a substantial part of the molecule is disorder

Re: [ccp4bb] Twin or underestimation of symmetry

2013-07-30 Thread Eleanor Dodson
This is a bit puzzling. Sticking to point groups: P3 & P6 are sub groups of P6/mmm so data which merges in P6/mmm will always satisfy P3 and P6. And twinning in P3 or P6 will make the data seem to have higher symmetry. Four way twinning is unusual, but possible of course. But if you really have t

[ccp4bb] Twin or underestimation of symmetry

2013-07-29 Thread Jeffrey D Brodin
Hi everyone, I have a dataset that's been giving me some trouble and wanted to get your ideas on the best way to proceed. The data extend to ~2.6 Å and scale integrate/scale well in P622. According to Pointless, the symmetry is either P622 or P6322, however, neither Molrep norm Phaser finds mol