Re: [ccp4bb] Query on density fitting to phosphate

2023-12-17 Thread Joel Tyndall
Have you tried sodium? From: CCP4 bulletin board On Behalf Of Arpita Goswami Sent: Sunday, December 17, 2023 11:47 PM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Query on density fitting to phosphate Dear All, Hope you all are doing well. The density in the image (in link below) is fitted wit

Re: [ccp4bb] Query on density fitting to phosphate

2023-12-17 Thread Tom Peat
Dear Arpita, The hydrogens on phosphate, just like sodium and potassium, will come off the oxygens in water. To be more explicit, you don't have mono- or di-hydrogen phosphate in water (except transiently), you just have phosphate, depending somewhat on the pH of course. At 2.5 Angstrom resolut

Re: [ccp4bb] Query on density fitting to phosphate

2023-12-17 Thread Jon Cooper
Hello, it doesn't look like a phosphate very much, to be honest, and being so close to the carboxylate suggests it isn't. Is there any chance that it is an alternative conformation of the Arg side chain? If you model it as water, is there residual positive difference density? Best wishes, Jon C

[ccp4bb] Query on density fitting to phosphate

2023-12-17 Thread Arpita Goswami
Dear All, Hope you all are doing well. The density in the image (in link below) is fitted with PO4 ion, although the crystallization condition has both mono and dihydrogen phosphate which is not fitting without hydrogen. But the resolution is 2.5 A, so hydrogen may not be put in, or is there any