Table 1.

Analysis of the rMD-Generated Structures of the ras61 R-N1-BDO-(61,2) adduct.

NMR restraints
total no. of distance restraints	394
interresidue distance restraints	125
intraresidue distance restraints	253
DNA-BDE distance restraints	16
Total torsion angle restraints
sugar pucker restraints	80
backbone torsion angle restraints	71
empirical restraints
H-bonding restraints	46
dihedral planarity restraints (in XPLOR)	20
structural statistics
NMR R-factor (R1x)a,b,c	9.25 ×10−2
rmsd of NOE violations (Å)	2.32×10−2
no. of DNA NOE violations > 0.15 Å	6
pairwise rmsd (Å) over all atoms
IniA vs. IniB	5.92
IniA vs. rMDA	7.34
IniB vs. rMDB	2.17
rMDA vs rMDB	0.99
rMDA vs rMDA	1.35
rMDB vs rMDB	0.96
<rMDA> vs. rMDAavg	0.89 ± 0.28
<rMDB> vs. rMDBavg	0.62 ± 0.21

^aThe mixing time was 200 ms.

^bR₁^x = ∑|(a_o)_i^1/6 − (a_c)_i^1/6|/∑|(a_o)_i^1/6|, where a_o and a_c are the intensities of observed (non-zero) and calculated NOE cross-preaks.

^c<rMDA>, represents a group of 8 converged structures starting from IniA; <rMDB>, represents a group of 8 converged structures starting from IniB. rMDA_avg represents the potential energy minimized average structure of all 8 rMD calculations starting with A-form DNA rMDB_avg represents the potential energy minimized average structure of all 8 rMD calculations starting with B-form DNA. The comparisons: rMDA vs rMDB, rMDA vs rMDA, rMDB vs rMDB, represent the maximum observed pairwise rmsd over all atoms between these groups