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![[Figure 5]](lp5065fig5mag.jpg)
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Figure 5
The MD–MX procedure yields a multi-conformer model of Asp166. (a) Coordinates, 2Fo − Fc density (blue, 1σ isosurface) and Fo − Fc density (positive in green and negative in red, 3σ isosurface) from model S. (b) Coordinates from the Mall model, with MD protein and cofactor density (purple, 1σ isosurface) and solvent density (blue, 3σ isosurface) from the 90–100 ns segment of the 200 kJ mol−1 nm−2 simulation. (c) Coordinates, 2Fo − Fc density (blue, 1σ isosurface) and Fo − Fc density (positive in green and negative in red, 3σ isosurface) from model Ri. (d) Coordinates, 2Fo − Fc density (blue, 1σ isosurface) and Fo − Fc density (positive in green and negative in red, 3σ isosurface) from model Rf refined against the high-resolution data (PDB entry 7v0g): the water in chain W associated with Asp166 (labeled HOH W1A/B) is modeled as a multi-conformer atom, with the A conformer adjacent to the magnesium and the B conformer adjacent to OD1 on the A conformer of the side chain. |
![[Figure 5]](lp5065fig5.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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