[phenixbb] Bulk Solvent
pafonine at lbl.gov
Tue Apr 17 08:07:20 PDT 2012
this is because recently (a few weeks ago) we introduced a novel
bulk-solvent model and a new overall anisotropic scaling procedure.
Some detailed overview is here:
This is going to be published soon.
On 4/17/12 7:59 AM, Timothy Springer wrote:
> In one of the structures I have refined, I found phenix 1.5_2 gave 1
> to 1.5% lower Rfree and Rwork than REFMAC 5.5.0102.
> Can I propose in a publication that "We attribute these differences
> to methods for handling bulk solvent in PHENIX that are less adversely
> affected by deficiencies in the crystallographic data."?
> This is a guess, because there is a large contribution to refinement
> from bulk solvent, rather than factual information. I did
> cross-refinement, and found it going from structures refined in REfmac
> to Phenix, and vice versa. The Phenix maps looked better, too.
> Is this a reasonable suggestion, and would there be a relevant reference?
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