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Crystallographic Analysis Tools for Biological Significance Ligands

This study addresses challenging crystallographic analyses involving crystal twinning, space group ambiguities, real-space molecular replacement, and combining low and high-resolution data. It involves non-routine NCS averaging and intertwining monomers, with a focus on heavy atoms and ligands of biological significance. The research includes targets with bound ligands, unknown ligands, and multiple different ligands such as FAD, NADH, Co-A, and more.

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Crystallographic Analysis Tools for Biological Significance Ligands

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  1. Human Intervention Required MB3864A TM1387 MM4090A • Twinning • MM4090A, p21 twinning and space group ambiguities • Real space molecular replacement, combining MR/MAD • TM1387, 2.6 A, 8 mols/asu, homolog to 1n3b; • MB3864A, 2.7 A, 3 mols/asu, homolog to 1vpm Combining low resolution phases with high resolution data from different crystals Non-routine NCS averaging 2636534, 4 mols/asu, 2.7 A, intertwined monomers 2636534 Many heavy atoms PC06751C, 120 Se, 2.7 A, 6 mols/asu PC06751C

  2. Number of targets with bound ligands of biological significance: 66 Number of targets containing a UNknown Ligand (UNL): 28 Number of targets containing 2 different ligands of biological significance: 22 FAD or FMN: 3 targets NAD or NADH: 11 targets Pyridoxal-5'-Phosphate: 5 targetsATP or ADP: 3 targetsCo-A: 3 targets S-adenosylmethionine or S-adenosylhomocysteine: 4 targets

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