Skip to main content
. Author manuscript; available in PMC: 2015 Feb 1.
Published in final edited form as: Expert Opin Drug Discov. 2013 Dec 28;9(2):125–137. doi: 10.1517/17460441.2014.872623

Figure 4.

Figure 4

The unmodeled blobs in electron density maps should be critically evaluated. The unmodeled blobs (A) in the structure of crystal structure of aq_1716 from Aquifex aeolicus vt5 (PDB code: 2P68) should be more appropriately interpreted as PEG, rebuilt and refined as shown in (B). In both images, 2Fo-Fc electron density contoured at 1.0 σ is shown in blue, and Fo-Fc difference density contoured at ± 3.0 σ is shown in green and red. Ninety minutes of model building and re-refinement with HKL-3000 was sufficient to complete chain B, build other ligands and decrease R from 18.5 to 14.6% and Rfree from 22.3 to 18.2%.