Re: [ccp4bb] how to increase b factor for water in protein- ligand crystal structure

2023-11-03 Thread Eleanor Dodson
We should all thank you mandar for stimulating our thinking and setting off a thoughtful discussion! This is perfectly publishable - st 2,6A placing water molecules is a bit problematic and you will probably only see clearly the well ordered solvent hence the lower average b factor. Just a pointe

Re: [ccp4bb] how to increase b factor for water in protein- ligand crystal structure

2023-11-03 Thread Kay Diederichs
Hi Mandar Bhutkar, ok now that new table shows that your data are at least reasonable. Nevertheless it pays off to optimize the data processing, and the high resolution cutoff ... Is it publishable? Not possible to say from your table. If I were a reviewer, I'd want to see the raw data and the

Re: [ccp4bb] how to increase b factor for water in protein- ligand crystal structure

2023-11-03 Thread Nicholas Clark
Hi Mandar, Thanks for the clarification. Eleanor (and others) who assumed the reported statistics were for the overall dataset were spot-on and my assumption was incorrect. As Eleanor previously stated, since those statistics were for the high resolution shell, they’re reasonable. As for whether

[ccp4bb] PNCC Screening Access Mechanism

2023-11-03 Thread Kjirsten Wheeler
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