Table 1 Ligand validation: geometry relative to Grade restraints, and electron density fit from PDB validation reports

Ligand

BU72 (1a)

adduct 6

Geometry

 Geometric outliers (|Z|> 2)

26

10

 Severe outliers (|Z|> 5)

9

1

 Bond angle root mean square Z (RMSZ)

3.23

1.52

 Bond length root mean square Z (RMSZ)

3.32

1.13

Fit to electron density

 Real-space correlation coefficient (RSCC)^a

0.914

0.951

 Real-space R (RSR)

0.090

0.081