Table 2. Refinement statistics.
| AdoP–SO4 | AdoP–Ado–SO4 | AdoP–Ino–SO4 | D204N–Ado–SO4 | D204N–Ino–SO4 | |
|---|---|---|---|---|---|
| PDB code | 3uav | 3uaw | 3uax | 3uay | 3uaz |
| Resolution (Å) | 1.4 | 1.2 | 1.2 | 1.4 | 1.4 |
| Rwork† | 0.149 | 0.125 | 0.128 | 0.137 | 0.140 |
| Rfree‡ | 0.163 | 0.141 | 0.148 | 0.152 | 0.155 |
| R.m.s.d. bond lengths (Å) | 0.009 | 0.013 | 0.008 | 0.009 | 0.009 |
| R.m.s.d. bond angles (°) | 1.282 | 1.348 | 1.292 | 1.299 | 1.316 |
| R.m.s.d. B, main chain/side chain (Å2) | 1.4/2.9 | 0.7/1.3 | 0.8/1.4 | 1.3/2.9 | 1.4/2.9 |
| Average B factors (Å2) | |||||
| Main chain/side chain | 16.9/22.5 | 12.8/15.4 | 12.4/15.4 | 13.6/18.5 | 14.6/18.8 |
| Nucleoside | — | 10.3 | 12.0 | 10.4 | 13.9 |
| Sulfate | 18.6 | 10.1 | 10.9 | 12.0 | 14.8 |
| Solvent | 30.7 | 27.1 | 28.8 | 28.4 | 28.4 |
| No. of protein atoms | 1731 | 1747 | 1699 | 1756 | 1755 |
| No. of water molecules | 182 | 204 | 218 | 207 | 195 |
| Ramachandran plot (%) | |||||
| Most favored regions | 91.0 | 92.7 | 91.9 | 92.7 | 91.3 |
| Additionally allowed regions | 9.0 | 7.3 | 8.1 | 7.3 | 8.7 |
R
work =
, where F
obs and F
calc are observed and calculated structure factors, respectively.
For R free the sum extends over a subset of reflections (5%) that were excluded from all stages of refinement.