Re: [ccp4bb] choosing an NMR structure from PDB

2023-05-03 Thread Harry Powell
Hi folks many thanks for the replies - all very helpful. I can see that my example of P01132 might have been taken as a protein that I have a real current interest in - unfortunately, it isn’t (pace! to anyone who is working on malaria), it was just the first example I found that had no struc

Re: [ccp4bb] choosing an NMR structure from PDB

2023-05-03 Thread David Armstrong
Hi Harry, A useful starting point when looking for the 'best' [insert criteria here] structure in the PDB for a specific protein is to visit the PDBe-KB aggregated views pages (https://pdbekb.org). These pages group PDB data based upon UniProt accession and the 'structures' tab on these pages

Re: [ccp4bb] choosing an NMR structure from PDB

2023-05-03 Thread Randy John Read
Hi Harry, My advice would be to use one of those new-fangled predicted models. You can find a model in the AlphaFold database at the EBI (https://alphafold.ebi.ac.uk/entry/P01132). If you look at it, there are parts (likely corresponding to the constructs that were crystallised) that look conf

Re: [ccp4bb] choosing an NMR structure from PDB

2023-05-03 Thread Gary Thompson
Hi Harry First off I would look at quality metrics. For the structures from the same paper you will need to check what the differences are in the paper and choose what’s closest to what you have need (experimental conditions etc) assuming they all have similar quality As a secondary priority y

[ccp4bb] choosing an NMR structure from PDB

2023-05-03 Thread Harry Powell
Hi folks I was wondering. If there is a UniProt entry (for example, P01132, but there are plenty of others) for which I want the “best” (whatever that might mean) representative _experimental_ structure (i.e. not one of these new-fangled predicted models that some folk say have removed the nee