Table 3.
Non-Hydrogen Atomic Distances
| Restrained
|
Unrestrained
|
||||||
|---|---|---|---|---|---|---|---|
| Heavy Atom A-B | X-Ray | W73 | W73H+ | NH4+ | W73 | W73H+ | NH4+ |
| W(H+)73-A9:O2P | 3.17 | 3.31 (24) | 3.14 (12) | 2.93 (08) | 3.85 (33) | 3.28 (11) | 2.91 (09) |
| W(H+)73-G8:O2′ | 2.69 | 2.94 (21) | 2.79 (07) | 3.00 (08) | 3.40 (34) | 2.77 (06) | 3.02 (09) |
| W(H+)73-G8:O3′ | 3.36 | 4.37 (44) | 2.70 (07) | 2.65 (07) | 4.37 (27) | 2.65 (05) | 2.65 (05) |
| W(H+)73-C1.1:O2P | 2.57 | 2.83 (19) | 2.50 (03) | 2.73 (08) | 3.02 (22) | 2.52 (04) | 2.75 (08) |
| A9:N7-G12:N2 | 2.83 | 2.95 (06) | 2.92 (06) | 2.93 (07) | 2.98 (07) | 2.98 (08) | 3.21 (11) |
| A9:N6-G12:N3 | 2.09 | 3.12 (09) | 3.08 (08) | 3.15 (09) | 3.13 (12) | 3.04 (09) | 3.16 (10) |
| A9:N6-G12:O2′ | 3.04 | 3.08 (10) | 3.11 (10) | 3.20 (09) | 3.02 (10) | 3.02 (10) | 3.43 (15) |
| A9:O2P-C17:O2P | 4.27 | 4.67 (14) | 4.79 (15) | 4.94 (12) | 4.08 (12) | 4.16 (11) | 4.79 (13) |
Heavy atom-heavy atom distances (Å) from the X-ray crystal structure (X-ray) and from restrained and unrestrained crystal simulations of the full-length hammerhead. Standard deviations are shown in parentheses divided by the decimal precision of the average quantity, e.g., 3.31(24) means 3.31 ± 0.24. Statistics were obtained from data taken for all four monomers in the crystal unit cell over 10 ns simulation, with data sampled every 1 ps.