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Figure 2
Bdamage change for each Tyr –O atom in the highest dose myrosinase structure (PDB accession code: 1dwi) relative to the 1dwa structure. For each atom a, the relative change is calculated as [Bdamage(a1dwi) − Bdamage(a1dwa)]/Bdamage(a1dwa). To account for non-unity occupancies in the originally deposited data, all atomic occupancies in the 1dwa and 1dwi coordinate models were set to 1 and a further round of isotropic B-factor refinement was performed in phenix.refine prior to calculating Bdamage.