Table 2.

Analysis of the rMD-Generated Structures of the NarIIQ1 and NarIIQ2 Duplexes^a

	NarIIQ1	NarIIQ2
NMR restraints
total no. of distance restraints	504	450
no. of inter-residue distance restraints	139	141
no. of intra-residue distance restraints	365	309
no. of DNA–IQ distance restraints	16	20
no. of IQ–Q distance restraints	6	6
no. of H-bonding restraints	30	30
no. of dihedral planarity restraints	22	22
no. of sugar pucker restraints	120	120
no. of backbone torsion angle restraints	78	78
structural statistics
NMR R-factor (R1x)b
〈rMDRi〉	0.0891 ± 0.0004	0.0913 ± 0.0005
rmsd of NOE violations (Å)	0.00778 ± 0.00002	0.00783 ± 0.00002
no. of NOE violations >0.2 Å	0	0
root-mean-square deviations from ideal geometry
bond lengths (Å)	0.02824 ± 0.00005	0.02875 ± 0.00006
bond angles (deg)	2.726 ± 0.007	2.734 ± 0.006
improper angles (deg)	0.78 ± 0.02	0.81 ± 0.02
pairwise rmsd (Å) over all atoms
〈rMDRi〉 vs 〈rMDav〉c	0.83 ± 0.01	0.87 ± 0.02

^aThe mixing time was 250 ms.

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

^c〈rMDRi〉, 10 converged structures starting from randomly seeded calculations; 〈rMDav〉, average of 10 converged structures.