On 22/01/2022 22:10, Georg Mlynek wrote:
Dear Paul,
can you please tell me what the Acedrg Tables reference (I assume a
table of curated stereochemistry values) and where I can find that table?
Where does coot save these cif files? (Not in
CCP4-7\7.1\Lib\data\monomers\ as I always thought, before I tried now.)
Many thanks, br Georg.
Am 22.01.2022 um 22:51 schrieb Paul Emsley:
On 22/01/2022 21:47, Paul Emsley wrote:
On 22/01/2022 17:34, YUVARAJ I wrote:
I have solved a protein structure using anomalous signal using
mercury(II)potassium Iodide(K2HgI4).
I wanted to submit the structure of the protein with mercury(II)
potassium iodide to PDB.
I am facing problems while making the ligand (HGI4) . HGI4 is not
available in the pdb.
Make Ligand in CCP4 is showing error
[...]
I have attached the screenshots for reference.
If it really is tetrahedral you could try the attached (TIM is
already taken so you'll have to rename it - or wwPDB will do it for
you).
I desalted it of course. I also updated (hand-edited) the bond
distances using the Acedrg Tables reference.
If successful, send us a picture of the post-refinement maps.
Sorry, I forgot to add:
Use File -> Import CIF dictionary
Tick the "Generate a Molecule" before clicking "Open"
The Acedrg tables are in $CCP4/share/acedrg/tables - they are tables,
not cif files.
The particular file I used today was allMetalBonds.table.
Acedrg is not part of Coot, but it is part of CCP4.
Paul.
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