[phenixbb] Rwork/Rfree and aniso ADPs
pafonine at lbl.gov
Thu Jul 15 08:16:27 PDT 2010
- make sure you refined anisotropic ADPs for macromolecule only, while
isotropic ADPs for water;
- try optimizing X-ray/Restraints weight by using "optimize_wxu=true"
from the command line or equivalent option in the GUI; Try similar thing
manually: "wxu_scale=VALUE", where VALUE is something like 1.0, 0.5,
0.2, ... see which one gives satisfactory result;
- not related to your question: don't forget to use H atoms.
On 7/15/10 3:32 AM, Roberto Battistutta wrote:
> Dear All,
> I have noticed a (too much?) increment in the difference between Rwork
> and Rfree upon introduction of anisotropic ADPs, from 18.6/21.6
> (isotropic ADPs) to 14.5/20.0. The max resolution is 1.6 A with good
> statistics. What could be the reason for that? Is 1.6 A too low for
> anisotropic ADPs in phenix? I would like to keep Rwork/Rfree values
> nearer, how could I do?
> Thank you.
> Bye, Roberto.
> Roberto Battistutta
> Associate Professor
> Department of Chemistry
> University of Padua
> via Marzolo 1, 35131 Padova - ITALY
> tel. +39.049.8275265/67
> fax. +39.049.8275239
> roberto.battistutta at unipd.it
> VIMM (Venetian Institute of Molecular Medicine)
> via Orus 2, 35129 Padova - ITALY
> tel. +39.049.7923236
> fax +39.049.7923250
> phenixbb mailing list
> phenixbb at phenix-online.org
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