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. 2008 Feb 4;105(6):1844–1848. doi: 10.1073/pnas.0711659105

Fig. 2.

Fig. 2.

Comparison of x-ray and neutron results. (A) X-ray model of fully deuterated h-AR-IDD594 complex [0.80-Å data collected at 15K, S2; treatment with HKL2000 (16); refinement with SHELX (17)] superposed with electron density difference map (Fo−Fc, 2 rms blue contours, phases calculated from model without deuteriums). The map suggests partial deuteration of the Asp-43. The model shows the neutral state for the Asp-43-Lys-77 pair. (B) Model from joint x-ray/neutron refinement of fully deuterated h-AR-IDD594 complex (S3) (both data collected at room temperature) superposed with neutron scattering-density map calculated with phases from the model with all deuteriums (2Fo−Fc, 2 rms red contours, 1 rms gold contours, S3). Note that the deuterium atom D (marked in magenta) was included in the model but is only weakly present in the map, confirming the partial protonation of the Asp-43-Lys-77 pair. (C) Closeup of B centered on the Lys-77 head. The map (2 rms red contours) shows strong density for only the two deuteriums marked in light gray.