Sorry, yes, current to January 2018. Thx br On Feb 21, 2018 00:59, "John Berrisford" <[email protected]> wrote:
> Dear Bernard > > > > Did you mean January 2017 or January 2018 in your email? > > > > Thanks > > > > John > > > > *From:* CCP4 bulletin board [mailto:[email protected]] *On Behalf Of > *Bernhard > Rupp > *Sent:* 20 February 2018 18:57 > *To:* [email protected] > *Subject:* [ccp4bb] Twilight 2018 Update > > > > Hi Fellows, > > > > Christian Weichenberger has updated the Twilight ligand database and > program. Data are now current to January 2017. > > > > http://www.ruppweb.org/twilight/default.htm > > > > Note that there may be slight differences in ranking due to map downloads > changed from retired EDS to PDBe. There are > > also a few new earlier entries included now in the update that were not > included before due to absence of EDS maps. > > > > http://www.ruppweb.org/twilight/CHANGELOG.txt > > > > Disclaimers: Before you start to gloat about a ‘bad ligand’ please > understand the following: > > > > (a) The unsupervised Twilight data mining is ignorant of any context. > To judge whether low evidence (high ranking) is relevant to the claims made > in a publication, you first need to look at the map AND read the paper > carefully. Monomers can be bona fide ligands that are important and > relevant for the story, or can be solvent components irrelevant to the core > claims of the paper. The latter are sometimes modeled more enthusiastically > and fall under the category of ‘something is there’ and the opinions are > split if and how such should or should not be modelled. Examples are sugar > units, amino acids, various cocktail additives etc. We do not look at UNLs > and UNKs. > > (b) The problem is in part caused by the fact that the PDB is > identifying particularly amino acids and sugars independent of whether they > are single units (possibly ligands of relevance), parts of a separate > polymer ligand, or an attached glycosylation. Again, one needs to look at > the map AND read the story before rendering judgement. In principle, an > amino acid is chemically NOT the same as an amino acid residue; similar for > sugars and other polymers. An unresolved general issue. > > > > Peptide Twilight will be updated in due course. > > > > Best regards, BR > > ----------------------------------------------------------------- > > Bernhard Rupp > > 001 (925) 209-7429 > > +43 (676) 571-0536 <+43%20676%205710536> > > [email protected] > > http://www.ruppweb.org/ > > http://www.hofkristallamt.org/ > > ----------------------------------------------------------------------- > > The road to scientific serfdom is paved with Nature papers > > ----------------------------------------------------------------------- > > >
