On Wed, Jan 21, 2015 at 9:05 AM, Keller, Jacob <[email protected]> wrote:
> Not sure why there is this level of suspicion about the poor halide when > waters generally get assigned so haphazardly. I would say that there are > probably more “wrong” waters in the PDB than wrong chlorides, but there’s > not much fuss about that. > Great, so leave it empty instead of just making something up. Perhaps future generations will figure out a more rigorous and quantitative method for handling such features than guessing based on screenshots posted to a mailing list. At this resolution water placement is difficult to justify anyway - and since neither the scattering properties nor the coordination distances are especially accurate, trying to assign chemical identity in the absence of any supporting information (for example anomalous data) is especially futile. (Although at least in this case the resolution is an obvious red flag - to a crystallographer, anyway - indicating that any lighter ions shouldn't be taken very seriously. Other biologists, of course, may be more trusting.) -Nat
