Re: [ccp4bb] Make Ligand error

2022-01-22 Thread Paul Emsley
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

Re: [ccp4bb] Make Ligand error

2022-01-22 Thread 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

Re: [ccp4bb] Make Ligand error

2022-01-22 Thread Paul Emsley
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

[ccp4bb] any issues getting through to the CCP4 servers?

2022-01-22 Thread Peat, Tom (Manufacturing, Clayton)
Hello All, I've had some issues getting through to the CCP4 website/ servers to do some updates and I was wondering if anyone else was having issues? That is to say, is it something specific to what I'm doing or a more general issue? The BB seems to be working fine... Thanks, tom Tom Peat, PhD

Re: [ccp4bb] Make Ligand error

2022-01-22 Thread Gerard Bricogne
Dear Yuvaraj, That is a lovely derivative, but the chemical species involved in that derivatisation is not HgI4, nor the anion even (HgI4)2- , but is often the anion (HgI3)- , with a nice symmetrical planar structure - see for instance

Re: [ccp4bb] Make Ligand error

2022-01-22 Thread Georg Mlynek
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