Calculation of scattering curves for macromolecules in solution and comparison with results of methods using effective atomic scattering factors

An improved cube method was developed for the computation of X-ray scattering curves of macromolecules in solution. For double-helical DNA and RNA molecules the efficiency of this method is shown. The results are compared with curves calculated by effective atomic scattering factor methods. In the small-angle and in the wide-angle regions the improved cube method is superior to the effective atomic scattering factor methods. This was proved by the calculation of structure parameters and by a comparison with experimental scattering data. On the basis of the improved cube method, models with a reduced structure resolution are deduced for DNA and RNA molecules. The models consisting of the three scattering centres phosphate, sugar and base per nucleotide are equivalent in scattering to the real structure up to a scattering angle of about 0.15 rad for copper radiation.