A coordination distance table (metals, Cl) is in Marjorie Harding's papers 1. Harding M (2006) Small revisions to predicted distances around metal sites in proteins. Acta Crystallogr. D62(6), 678-682. 2. Harding M (2004) The architecture of metal coordination groups in proteins. Acta Crystallogr. D60(5), 849-859.
and my (book)appendix. For anions see various Weiss, Dauter, & Cie soaking papers A figure of a typical Cl which often mask/pass as 'heavy' waters (improbably low B) around 3.2 A coord dist here: http://www.ruppweb.org/garland/gallery/Ch12/pages/Biomolecular_Crystallograp hy_Fig_12-42.htm BR -----Original Message----- From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Jacob Keller Sent: Tuesday, June 14, 2011 4:27 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] non-waters among structured solvent atoms How about halides? Anyone know of criteria for their binding sites? JPK ps Funny how my recent post was about almost exactly the same thing--serendipity, I guess? On Tue, Jun 14, 2011 at 5:07 PM, Nat Echols <nathaniel.ech...@gmail.com> wrote: > On Tue, Jun 14, 2011 at 2:51 PM, wtempel <wtem...@gmail.com> wrote: >> >> Dear colleagues, >> following a discussion in our lab, I have volunteered to dig out >> articles from the literature about erroneous assignments of non-water >> entities such as metal ions, halides in protein models. For example I >> have the faint recollection that data mining of the PDB for suspect >> "water" assemblies matching the geometry of coordinated cations has >> previously been described. But none of my google searches has turned >> up the references I was looking for. Could someone point me in the >> right direction, please? > > Do you mean metals incorrectly annotated as waters, or vice-versa? The > latter case is discussed here: > http://www.ncbi.nlm.nih.gov/pubmed/18614239 > -Nat -- ******************************************* Jacob Pearson Keller Northwestern University Medical Scientist Training Program cel: 773.608.9185 email: j-kell...@northwestern.edu *******************************************
