Novel method for analyzing protein crystals could open up new avenues for drug discovery cornell NatureComms
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the electron densities appearing in the one-phonon structure factor were computed from the refined atomic coordinates and ADPs. A potential disadvantage of this approach is that errors in the structural model propagate to errors in the simulated diffuse intensities. Here, we take a different approach, and compute the electron densities using model phases and experimentally determined amplitudes from the observed Bragg peak intensities.
). Next, the unit cell was partitioned into regions associated with each rigid group, creating a series of hard masks equal to 1 inside the rigid group and 0 outside. The hard masks were then blurred by convolving with a Gaussian function creating soft masks. The electron density of each rigid group was defined as the product of its soft mask and the unit cell electron density.points, an oversampling and Fourier interpolation scheme was used.
A set of 400 halos was chosen from each experimental dataset corresponding to the most intense Bragg peaks in the 2.0 to 2.5 Å resolution range. The measured intensities on an absolute scale were extracted from the fine diffuse maps, along with experimental uncertainties propagated from photon-counting statistics.
$${I}_{D}=\mathop{\sum}\limits_{n}{e}^{i{{{{{\bf{q}}}}}}\cdot {{{{{{\bf{R}}}}}}}_{n}}\mathop{\sum}\limits_{\kappa,{\kappa }^{{\prime} }}{e}^{i{{{{{\bf{q}}}}}}\cdot \left}{F}_{\kappa }{F}_{{\kappa }^{{\prime} }}^{*}\left,$$
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