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Figure 1
The BDamage algorithm. Starting from the asymmetric unit coordinates of the PX structure of interest, RABDAM generates (a) a copy of the unit cell, followed by (b) a 3 × 3 × 3 assembly of unit cells. (c) Atoms in this assembly that lie further than 7 Å from the asymmetric unit are discarded. RABDAM then calculates (d) the packing density and subsequently (e) the BDamage values of all user-specified asymmetric unit atoms. The unit cell and 3 × 3 × 3 unit cell assembly are represented here in two dimensions for clarity.

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