Table I. Summary of crystallographic data collection and refinement statistics.
| Complex | d4T triphosphate | α-borano-TDP |
|---|---|---|
| Resolution (Å) | 1.85 | 1.92 |
| Unique reflections | 37 405 | 33 469 |
| Average redundancy | 5.0 | 5.6 |
| Rsym (%)a | 5.6 (32.8) | 10.5 (32.7) |
| Completeness | 99.3 | 97.1 |
| Range for refinement (Å) | 30–1.85 | 30–1.92 |
| Total reflections used | 35 535 | 32 052 |
| Protein atoms | 3446 | 3446 |
| Solvent molecules | 346 | 400 |
| Ligand atoms | 84 | 75 |
| Average B-factor (Å2) | 24.3 | 28 |
| R.m.s.d. bond lengths (Å) | 0.012 | 0.010 |
| R.m.s.d. bond angles (°) | 1.7 | 1.5 |
| Rcryst (%)b | 20.9 | 22.8 |
| Rfree (%) | 24.2 | 27.4 |
aRsym = Σhi |I(h)i – <I(h)>|/Σhi I(h)i. Outer shell of resolution in parentheses.
bRcrys = Σh ||Fo| – |Fc||/Σh |Fo| calculated with no I/σ cut-off; Rfree is derived from 4% of the data set excluded from refinement.