Hi Ansuman,
Do you really want to do this in an automated way? Wouldn’t you rather figure it out for yourself? There is some automation in Phenix for ion building, but you still need to verify yourself. The CheckMyMetal server is quite good for that, but beware that to some extent you find what you model because you severely bias the metal coordination. Mespeus has a lot of info about common coordination for specific metals from the PDB, but the dataset is not filtered. Which metals are you talking about, the ones from your crystallization condition, or the ‘native’ ions. If you don’t add the metal you can try identifying it from adsorption spectrum. You can also try metal substitution. Anomalous data helps a lot too, especially if you can compare different elements. You can also look close homologs, but I’ve seen cases where this did not give the right answer. Cheers, Robbie From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of ansuman biswas Sent: Tuesday, October 25, 2016 11:05 To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] metal electron density detection Hi all, Is there any program (like ARP/wARP) available to locate the correct metal atom automatically in the electron density ? best, Ansuman
