Re: [ccp4bb] mysterious density

2022-03-13 Thread David Briggs
MES or HEPES, I reckon. Both of them can lose definition for the electron density in the morpolino/piperazine 6-membered ring due to flexibility between the ring and the sulphonic acid group when - leading to the tadpole-like density you describe. HTH, Dave -- Dr David C. Briggs CSci

Re: [ccp4bb] mysterious density

2022-03-13 Thread Xavier Brazzolotto
A MES buffer molecule ? > Le 13 mars 2022 à 18:08, doriano lamba a écrit : > > Glycerol-3-phosphate? > My 2cents > DL > Il 2022-03-13 15:19 Amir Khan ha scritto: >> Hi, >> I wonder whether anyone can advise on the ‘tadpole’ like density. >> The head is currently a phosphate >> and I’ve placed a

Re: [ccp4bb] Adding hydrogens to a specific residue using Coot

2022-03-13 Thread Paul Emsley
On 13/03/2022 14:05, Tomas Malinauskas wrote: Dear All, Is it possible to add hydrogens to a specific residue using Coot? Something like Calculate -> Scripting -> Python -> coot_reduce(0) but targeting one residue only. sprout_hydrogens(0, "L", 101, "")  # or some such: molecule-number

[ccp4bb] Adding hydrogens to a specific residue using Coot

2022-03-13 Thread Tomas Malinauskas
Dear All, Is it possible to add hydrogens to a specific residue using Coot? Something like Calculate -> Scripting -> Python -> coot_reduce(0) but targeting one residue only. I thank you for your help. Best wishes, Tomas