On Wed, Jan 21, 2015 at 12:16 AM, Engin Özkan <[email protected]> wrote:
> Carbon in chloride's coordination sphere? To me, it looks like you have > serious vdW violations, and neither water nor chloride could go there. > Halides can interact with carbon too - discussed in Dauter & Dauter (2001) - although I think this is more common with iodide than chloride. But this instance is totally unconvincing without anomalous data. It would be better to leave it entirely empty than to put in something wildly speculative - there are far too many spurious chlorides in the PDB already, which of course makes it even more difficult to come up with general rules about binding patterns. -Nat
