USE OF GLOBIC SCATTERING FACTORS FOR PROTEIN STRUCTURES AT LOW-RESOLUTION

At 3 to 4 Angstrom resolution, the electron density of a protein may be modeled by a continuous chain of 'globs' representing the amide region of the peptide backbone and the side-chain residues. Group scattering factors are derived from a trans planar C alpha C=ONC alpha backbone segment and most favored side-chain conformer for 18 different amino acids. Trial calculations indicate that the phase error and crystallographic residual comparing the atomic and 'globic' models rapidly decrease from high to low resolution. At 3 Angstrom resolution, the phase error is approximately 80 degrees. These results indicate that the electron density of a protein composed of N amino acid residues may be adequately modeled by 2N globs at low resolution.