A great blog post by Ash Jogalekar on his "Curious Wavefunction" website highlights the importance of the quality of published crystal structures and that caution should be taken when using them in drug design projects.
"These structures can hide flaws that don't become apparent until they are actually revealed through analysis. Worse still, there may be flaws that never become apparent because nobody takes the trouble to look at the original data."
All lab members should read the paper "Essential considerations for using protein–ligand structures in drug discovery" by Openeye.
Metrics that should be used apart from the resolution of the structure include:
Zoe
"These structures can hide flaws that don't become apparent until they are actually revealed through analysis. Worse still, there may be flaws that never become apparent because nobody takes the trouble to look at the original data."
All lab members should read the paper "Essential considerations for using protein–ligand structures in drug discovery" by Openeye.
Metrics that should be used apart from the resolution of the structure include:
- Completeness of data (if you have a structure that is only 80% complete you should start worrying)
- A difference between R-free and the R-factor of more than 0.45 for a structure with resolution 3.5 A or more, is alarming.
- Visualization of the actual electron density, especially for ligand atoms (in some cases there were crystal structures reporting ligands that did not show any electron density!)
Zoe
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