Re: [ccp4bb] tricky molecular replacement

2007-11-03 Thread Jan Abendroth
Hi all, thanks a lot for the various responses. When I tried to use a map as the serach model, I ran into various problems: again, the starting point is a weak, yet convincing molecular replacement solution in the hexagonal crystal form (1mol/asu) and no MR solution in P1 (2mol/asu, 2-fold in SRF).

Re: [ccp4bb] opinion : phaser RMSD vis-a-vis LLG, Z-score

2007-11-03 Thread Randy J. Read
On Nov 3 2007, Randy J. Read wrote: Depends on the purpose. From the LLG, I want to see that it is positive (negative means that I'm being too optimistic about the quality of the model, i.e. the RMS error is higher or the completeness lower than assumed), and I would like to see it increase as

Re: [ccp4bb] tricky molecular replacement

2007-11-03 Thread Randy J. Read
If you take a PDB file from the solution for the hexagonal form as your input model for a translation search in P1, then the cross-rotation peaks that rotate the hexagonal data onto the P1 data should be the correct orientations. (Phaser uses the same definition for Euler angles as ALMN.) I'd g

Re: [ccp4bb] opinion : phaser RMSD vis-a-vis LLG, Z-score

2007-11-03 Thread Randy J. Read
On Nov 2 2007, Bryan W. Lepore wrote: neglecting e-density, packing, etc. - what matters most to people when running phaser - LLG or Z-score? in what function (RF, TF)? Depends on the purpose. From the LLG, I want to see that it is positive (negative means that I'm being too optimistic about

Re: [ccp4bb] Fwd: [ccp4bb] CCP4i and modeller integration

2007-11-03 Thread Winn, MD (Martyn)
Thanks Ben, Yes, I am acutely aware that our interface has got out-of-date. I can add in these little fixes. If there is sufficient interest, we could talk about updating to the python version. Cheers Martyn -Original Message- From: CCP4 bulletin board on behalf of Ben Webb Sent: Fri