Table 2.

Pairwise RMSD comparison of Cro dimer structures

	R1	R2	R3	WT-apo	WT-bound	PSQ1	PSQ2	NMR
R1	N.A.	4.2	2.4	1.7	4.6	4.3	3.9	3.0–7.4
R2		N.A.	2.5	4.0	1.5	1.2	1.9	3.0–5.6
R3			N.A.	2.1	2.8	2.6	2.3	2.1–6.2
WT-apo				(0.4)∗	4.1	4.0	3.7	2.0–6.7
WT-bound					N.A.	1.0	2.4	2.7–4.8
PSQ1						N.A.	1.9	2.9–5.3
PSQ2							N.A.	3.2–6.6
NMR								(0.7–5.3)

All RMSD values are reported in Angstroms and were calculated for residues 4–56 and 4′–56′ for the dimer. R1, R2, and R3 are the top three ranked representative structures as calculated by the average linkage algorithm for the combined REMD trajectory. WT-apo, WT-bound, PSQ1, and PSQ2 are the four Cro dimer crystal structures, and NMR is the experimentally solved solution structure.

^∗A 0.4 Å difference exists between dimers A-C and B-O for the WT-apo x-ray structure. Dimer A-C was used for the pairwise calculations.