[phenixbb] refinement with anomalous data

Guangyu Zhu gzhu at hwi.buffalo.edu
Fri Feb 6 11:26:51 PST 2015

What I meant is: I actually don’t have anomalous signal, so when I use I+/I-, kind of like I use Imean twice for each reflection. Can I do that?  My guess is that the resolution is low, so double reflection/parameter ratio really benefits the refinement, although overall the weight for x-ray term is not change, because rms bond and angle are similar.

Newer versions are better for my other refinement with higher resolution, but not this data set.


From: Pavel Afonine <pafonine at lbl.gov<mailto:pafonine at lbl.gov>>
Date: Friday, February 6, 2015 at 2:12 PM
To: Guangyu Zhu <gzhu at hwi.buffalo.edu<mailto:gzhu at hwi.buffalo.edu>>, "phenixbb at phenix-online.org<mailto:phenixbb at phenix-online.org>" <phenixbb at phenix-online.org<mailto:phenixbb at phenix-online.org>>
Subject: Re: [phenixbb] refinement with anomalous data

I use same data set for refinement, so Rfree is also marked for same reflection. The only difference is that I chose “Data labels” from Phenix IMEAN or I(+) I(-).

What I meant is that the IMEAN set is not the same as I(+),I(-) at least because the number of reflections in IMEAN is not the same as in I(+),I(-).

By the way, I use version 1.8.2 for refinement. Newer versions gives higher R/Rfree.

Should be the other way around...


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