Things to Watch in Refinement
Watch the outliers.
- Any overall indicator, such as R value, rms errors, or rms shifts will hide problems.
- Check the poorest fit to stereochemical restraints.
- Check atoms near difference peaks.
- Check the atoms with the largest shifts.
- Check the “real space” R value.
- Etc.
The identification of something as an outlier does not prove that it is an error.
- Sometimes an observation (i.e. bias, prejudice) is wrong.