Re: [ccp4bb] Query on density fitting to phosphate

2023-12-25 Thread Roger Rowlett
Everyone should bear in mind the following when considering the presence of an ionizable anion at a protein binding site: 1. The ionizable ion will exist in solution in a equilibrium distribution of ionization states, depending on the solution pH, and will exchange between them rapidly

Re: [ccp4bb] Query on density fitting to phosphate

2023-12-25 Thread Eleanor Dodson
Back to the value of an anomalous map - IF the anomalous data is good enough to give a significant peak at a sulphur position, you might expect to get a peak at a well ordered phosphate- if no sulphur peaks not much hope... On Mon, 25 Dec 2023 at 19:51, Tom Peat < b7e4a7a8af49-dmarc-requ...@j

Re: [ccp4bb] Query on density fitting to phosphate

2023-12-25 Thread Tom Peat
Hello Dale, Thank you for the correction/ clarification. I think this is still a tricky question, as in solution, this is an average state and one doesn't have a stable hydrogen (or two) sitting discretely on the phosphate. More specifically, the hydrogens are coming off and popping back on con