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Figure 7
BUSTER refinement with -autoncs and TLS strengthens density for an additional copy of the cyclized peptide bhpBR3 ligand. (a) shows EDS (Kleywegt et al., 2004BB23) difference density in the region. BUSTER difference density for the 1osg PDB model with no further refinement is shown in (b). Refinement using -autoncs and TLS strengthens the difference density (c), allowing the identification of an additional binding site for bhpBR3. (d) shows the Z-chain bhpBR3 peptide from the final refined model together with 2FoFc density contoured at 1.0σ. Difference density is contoured at 3.0σ in all cases. It should be noted that no peptide was included in the map calculation or refinement for (a), (b) and (c): the cyan wire frame for the peptide is a `ghost' of the model from (d).

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ISSN: 2059-7983
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