We have obligations that extend beyond simply presenting a "best" model.
In an ideal world, the PDB would accept two coordinate sets and two sets of statistics, one for the last step where the cross-validation set was valid, and a final model refined against all the data. Until there is a clear way to do that, and an unambiguous presentation of them to the public, IMO, the gains won by refinement against all the data are outweighed by the Confusion that it can cause when presenting model and associated statistics to the public. On Oct 14, 2011, at 3:32 PM, Jan Dohnalek wrote: > Regarding refinement against all reflections: the main goal of our work is to > provide the best possible representation of the experimental data in the form > of the structure model. Once the structure building and refinement process is > finished keeping the Rfree set separate does not make sense any more. Its > role finishes once the last set of changes have been done to the model and > verified ... > > J. Dohnalek
