Dear Frank
We are working together with the mmCIF working group on exactly this.
mmCIF’s from phenix and refmac have parameters of the dictionaries used in
refinement as additional data blocks. We are currently making sure that the
output is identical from both packages so we can use it lat
Thank you to Tomas, Bill, and Andrew for their tips and insights! It was really
all I hoped for and more.
The eLife paper with its downloadable text file of mined pi-pi stacking is
really useful and is easily adapted into fast visual inspection with pymol.
Problem now is having more examples
Sorry, that was menat to be: "... force us _to deposit_ /full details/"
On 12/11/2018 09:49, Frank von Delft wrote:
While you're at it, can you force us /full details/ of restraints
used, whether it's the particular CCP4 library release, the CIF of the
ligand, or the non-standard links?
While you're at it, can you force us /full details/ of restraints used,
whether it's the particular CCP4 library release, the CIF of the ligand,
or the non-standard links?
As far as I understand refinement, they're as least as important a
determinant of the final structure as the observed data
Dear all
We (the wwPDB) are actively looking into and correcting link records in the
PDB. A lot of the recent re-releases were (and will continue to be) to
correct links in existing PDB entries. I removed over 10,000 incorrect links
in one sitting!
We are also working to ensure that incorrect lin
