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Figure 3
Two procedures were implemented to arrive at the reference structure when one is not explicitly specified: (i) search a provided directory and (ii) query the RCSB. While the number of structures to consider can be large, the steps outlined by the dashed box can optionally be performed in parallel. The molecular-weight filter requires each potential reference ligand (RL) to be similar in size to the input target ligand (TL).

Journal logoBIOLOGICAL
CRYSTALLOGRAPHY
ISSN: 1399-0047
Volume 70| Part 1| December 2014| Pages 134-143
doi:10.1107/S1399004713030071
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