FIG. 2.

Simulated diffraction images derived from MD simulations and 3D experimental diffuse data. 2 × 2 × 2 sampling. The images are truncated at 1.8 Å. To make the anisotropic features more visible, the 3D diffuse intensities have had the minimum intensity value subtracted in constant resolution shells prior to generating these images. Left: image derived from AMBER force-field simulation. Center: image derived from experimental data. Right: image derived from CHARMM force-field simulation. The diffuse intensity for MD simulations was accumulated incoherently across 100 ns sections of the trajectory in the time range 200–600 ns after relaxing restraints. Both the AMBER and CHARMM MD simulations show similar diffuse features to those in the experimentally derived images, for example, the strong intensity in the ring and cloudy features at higher resolution. The images were displayed using the heat map mode of ADXV.³¹