Re: [ccp4bb] Ramachandran statistics and referee responsibility

2017-03-08 Thread Pavel Afonine
Hi Evette, (1) best practices in refining against lower resolution data (~4 angstrom) > to achieve the best model, > obtain a model that fits data best under requirement that it has zero geometry violations (Ramachandran, Cbeta deviations, rotamers, CABLAM, etc..). Note, a geometry outlier

Re: [ccp4bb] Ramachandran statistics and referee responsibility

2017-03-08 Thread Mark J van Raaij
I'd expect imposing Ramachandran restraints to lower the Rfree or at least the gap between R and Free, otherwise I would not do it. If there were genuine Ramachandran outliers, the restrained model might not have these included, while these outliers could potentially be very interesting. Of

[ccp4bb] Ramachandran statistics and referee responsibility

2017-03-08 Thread Radisky, Evette S., Ph.D.
Dear all, I have two questions. I would like to find out the community consensus of (1) best practices in refining against lower resolution data (~4 angstrom) to achieve the best model, and also (2) what manuscript referees should ask for in this regard. One might encounter a hypothetical