Table 2. Base-step helical parameters of C-1G1G2A3A(G)4A5 sequence region of the DNA and their SD (in parentheses) of the MD-averaged structures.
|
Base step |
ETS- GGAA (900- 3,480 ps) |
ETS- GGAG (900- 3,930 ps) |
||||||||
|
Tilt, ° |
Roll, ° |
Slide, Å |
Twist, ° |
Rise, Å |
Tilt, ° |
Roll, ° |
Slide, Å |
Twist, ° |
Rise, Å |
|
|
C-2/C-1 |
-0.8(± 2.3) 0.7 |
7.8(±4.8) 8.6 |
-0.99(±-2.39) -0.39 |
31.9(±4.9) 30.1 |
3.09(±0.35) 2.97 |
0.0(±2.3) 0.7 |
8.1(±5.0) 8.2 |
-0.92(±0.68) -0.59 |
32.5(±4.8) 30.8 |
2.89(±0.41) 2.77 |
|
C-1/G1 |
1.0(±2.7) -0.5 |
5.4(±4.7) 14.1 |
-0.17(±0.80) -1.17 |
30.6(±4.03) 31.0 |
3.89(±0.62) 2.85 |
1.4(±2.9) -0.2 |
8.5(±5.2) 6.4 |
-0.07(±0.79) -1.18 |
29.2(±7.4) 31.7 |
4.15(±0.59) 2.70 |
|
G1/G2 |
-2.9(±2.8) 0.6 |
5.2(±4.3) 4.8 |
-0.88(±0.65) 0.91 |
32.3(±3.3) 34.0 |
3.18(±0.59) 3.79 |
-1.5(±2.9) 2.5 |
6.0(±4.5) 6.8 |
-0.63(±0.55) 0.95 |
33.8(±4.6) 32.6 |
2.90(±0.42) 3.94 |
|
G2/A3 |
-0.8(±2.6) -5.1 |
6.1(±4.6) 4.7 |
-0.25(±0.39) -0.36 |
31.7(±4.2) 35.3 |
3.42(±0.36) 2.99 |
-0.2(±2.7) -0.7 |
6.5(±5.6) 6.4 |
0.03(±0.46) -0.56 |
32.1(±4.1) 34.9 |
3.49(±0.59) 2.83 |
|
A3/A(G)4 |
-3.0(±2.4) -3.3 |
6.2(±4.2) 10.6 |
-0.62(±0.50) -0.50 |
32.6(±4.1) 30.4 |
3.08(±0.30) 3.31 |
-2.8(±2.4) -1.7 |
5.7(±3.8) 10.6 |
-0.47(±0.55) -0.38 |
32.3(±3.9) 29.4 |
3.28(±0.35) 3.59 |
|
A(G)4/A5 |
-3.4(±2.4) -0.8 |
4.6(±3.9) 2.7 |
-0.74(±0.41) -0.42 |
36.3(±4.1) 31.0 |
2.75(±0.33) 3.11 |
0.2(±3.0) -4.5 |
5.1(±4.9) 6.1 |
-0.75(±0.56) 0.17 |
38.3(±4.0) 36.1 |
2.59(±0.30) 3.41 |
|
A5/T6 |
-0.2(±2.0) -3.5 |
-1.5(±5.0) 3.0 |
-0.65(±0.33) -0.30 |
31.0(±3.1) 42.3 |
3.06(±0.38) 2.39 |
-0.8(±2.0) -3.8 |
-1.8(±4.7) 2.7 |
-0.65(±0.36) -0.71 |
25.5(±5.3) 40.8 |
2.97(±0.32) 2.60 |
The corresponding values of the crystal structures are given in italics.