WikiSysop: Created page with "== Citation == Carugo, O. How large B-factors can be in protein crystal structures. BMC bioinformatics, 2018, 19, 61 == Abstract == Protein crystal structures are potentia..."

2019-04-16T05:54:31Z

Created page with "== Citation == Carugo, O. How large B-factors can be in protein crystal structures. BMC bioinformatics, 2018, 19, 61 == Abstract == Protein crystal structures are potentia..."

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== Citation ==

Carugo, O. How large B-factors can be in protein crystal structures. BMC bioinformatics, 2018, 19, 61

== Abstract ==

Protein crystal structures are potentially over-interpreted since they are routinely refined without any restraint on the upper limit of atomic B-factors. Consequently, some of their atoms, undetected in the electron density maps, are allowed to reach extremely large B-factors, even above 100 square Angstroms, and their final positions are purely speculative and not based on any experimental evidence. A strategy to define B-factors upper limits is described here, based on the analysis of protein crystal structures deposited in the Protein Data Bank prior 2008, when the tendency to allow B-factor to arbitrary inflate was limited. This B-factor upper limit (B_max) is determined by extrapolating the relationship between crystal structure average B-factor and percentage of crystal volume occupied by solvent (pcVol) to pcVol =100%, when, ab absurdo, the crystal contains only liquid solvent, the structure of which is, by definition, undetectable in electron density maps. It is thus possible to highlight structures with average B-factors larger than B_max, which should be considered with caution by the users of the information deposited in the Protein Data Bank, in order to avoid scientifically deleterious over-interpretations.

== Keywords ==

== Links ==

https://bmcbioinformatics.biomedcentral.com/articles/10.1186/s12859-018-2083-8

== Related software ==

== Related methods ==

== Comments ==

2018Carugo BFactors - Revision history

WikiSysop: Created page with "== Citation == Carugo, O. How large B-factors can be in protein crystal structures. BMC bioinformatics, 2018, 19, 61 == Abstract == Protein crystal structures are potentia..."