[phenixbb] refinement with anomalous data

Guangyu Zhu gzhu at hwi.buffalo.edu
Fri Feb 6 10:38:08 PST 2015

Hi, all,

I have a question for refinement.

I have a data set for refinement at 3.8A (outshell I/sigma ~1.0). When I processed the data, I kept anomalous data I+/I-. Because at that time I think I might have anomalous signal. But later I found that the protein coordinated with wrong metal, so I don’t really have anomalous scatters. I have good model from high resolution data.

When I refined the structure, I found that refined against I+/I- give lower R/Rfree (23.0%/27.0%)  than against Imean (25.1%/28.3%). When I used I+/I-, I knew I doubled reflections/parameters ratio. I also let Phenix both X-ray stereochemistry/ADP weight. The refined models have similar geometry. So should I use I+/I- for refinement since it gives lower R factor?

Guangyu Zhu
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