title: FFT method to compute solution X-ray scattering curves.
abstract: We present an efficient algorithm to compute X-ray intensities scattered by macromolecules in solution, from atomic positions found in crystal structures. The algorithm applies the Fast Fourier Transform to an electron density map created from the atomic coordinates and corrected for solvent density. We compute scattering curves for both allosteric forms of E. coli aspartate carbamoyltransferase. Calculated intensities are in agreement with the ones measured by Moody et al. which shows that the structures observed in solution in the presence or in the absence of a substrate analogue do correspond to those of two crystal forms analyzed by Lipscomb and collaborators .
mesh_terms: D001221:Aspartate Carbamoyltransferase; D005583:Fourier Analysis; D008433:Mathematics; D008722:Methods; D011487:Protein Conformation; D011839:Radiation, Ionizing; D012542:Scattering, Radiation; D014965:X-Rays
chemical_list: D001221:Aspartate Carbamoyltransferase