[phenixbb] K(sol) and B(sol)

[Nathaniel Echols]

On Jan 19, 2010, at 6:13 PM, J. Fleming wrote:
> I'm working on a structure but am having problems with K(sol) and B(sol).  What are they and how do I get them into range?  I thought they might have something to do with my waters but I have no water B-factors <25.  Thanks for any help!


K(sol) and B(sol) are the scale factor and overall B-factor for bulk solvent correction.  They're properties of the crystal and not very sensitive to model quality - you shouldn't worry about them.  (Including these statistics in the defaults for the Phenix version of POLYGON was a bad idea, and I've removed them in the current version.)   I don't know what it means physically that the B(sol) is so low - you may just have weird crystals - but as long as K(sol) isn't zero, they don't indicate anything wrong with your data.

For the record: the current version goes back to just R(work), R(free), average B, RMS(angles), and RMS(bonds).  I'd like to have the clashscore in there too, but these are really the statistics that will be most interesting and informative to look at in POLYGON.

-Nat

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Nathaniel Echols
Lawrence Berkeley Lab
510-486-5136
NEchols at lbl.gov