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Figure 3.
Figure 3. Solution structure of Lb^pro C51A (a) Comparison of
the dimeric X-ray crystal structure of full-length FMDV Lb^pro
C51A (PDB ID code 1QOL, shown in blue/cyan) with the NMR
solution structure (shown in red/magenta), which is derived from
simple symmetry arguments. Strict enforcement of 2-fold symmetry
between the two halves is required to explain that symmetry of
the measured residual dipolar couplings results in a change of
the relative orientation of the two monomers by about
25–30°. For clarity, the two halves of each monomer are
shown in different colours, and the N and C termini are
labelled. The structures of one half of the dimer (the left
monomers) were overlaid to illustrate the dramatic change of the
position of the other half of the dimer. Residue C133 is shown
as ball-and-stick for orientation. (b) Similar results are
obtained using rigid body simulated annealing refinement with a
limited number of RDCs as orientational restraints and a weak
restraint for the radius of gyration. The bundle of structures
obtained by that procedure is in excellent agreement with the
model derived from simple symmetry reasons shown in (a). The
crystal structure dimer of Lb^pro (PDB ID code 1QOL) is again
shown for reference in blue/cyan. For clarity, the two halves of
each monomer of the structure bundle are shown in different
colours (red/magenta) and the N and C termini are labelled.
Again, the structures of only one half of the dimer (the left
monomers) were overlaid.
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