IUCr journals

Charge-density analysis of a protein structure at subatomic resolution: the human aldose reductase case

Acta Cryst. (2008). D64, 567–588 [doi:10.1107/S0907444908006082]

[Peptide bond plane]Deformation of the protein electron density in the peptide bond plane. The blue colour accounts for the accumulation of electron density on the covalent bonds and lone pairs.
X-ray synchrotron diffraction data are available for human aldose reductase up to 0.66 Å resolution. The protein electron density was refined using a multipolar atom model. Chemically equivalent atoms were constrained to have the same electron density. The refined electron density agrees well with our experimental multipolar atoms database, especially for atoms with many copies in the protein. Upon database transfer, atomic thermal parameters showed a small but systematic decrease. According to the main-chain bond lengths, stereochemical dictionaries may be revised.

B. Guillot, C. Jelsch, A. Podjarny and C. Lecomte