On Mon, Apr 2, 2012 at 11:00 AM, Maria Sola i Vilarrubias <[email protected]> wrote: > About a wrongly fit compound, the reviewer can ask images about the model in > a map calculated at a specific sigma and in different orientations.
This will often be insufficient, I'm afraid. We generally assume good faith on the part of the authors: if the caption says "the 2mFo-DFc map is shown contoured at 1.5sigma", we assume that this is an honest statement, but we also have no way of verifying it until the experimental data are available. I know of at least one case offhand where the maps could not possibly have been contoured at that level - the ligands are not misfit, they are simply not present in the crystals, and the paper is misleading (deliberately or not, I don't know). Most reviewers do not have the patience to spend weeks pursuing these issues. (Although it would certainly help if reviewers insisted that the density around ligands not be shown in isolation.) That aside, I completely understand why someone would be reluctant to share their data with potential competitors. Someone once suggested making the model and maps viewable via a web applet (AstexViewer or similar), but even that sounds like it could be prone to abuse. -Nat
