Hi Roberto, - 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. Pavel. 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 [email protected] www.chimica.unipd.it/roberto.battistutta/ VIMM (Venetian Institute of Molecular Medicine) via Orus 2, 35129 Padova - ITALY tel. +39.049.7923236 fax +39.049.7923250 www.vimm.it
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