Table 2.
Diffraction data and refinement statistics
| Wild-type RT/TMC278 | K103N/Y181C mutant HIV-1 RT/TMC278 | L100I/K103N mutant HIV-1 RT/TMC278 | |
|---|---|---|---|
| PDB ID | 2ZD1 | 3BGR | — |
| X-ray source | CHESS F1 | BNL X25 | CHESS F1 |
| Wavelength, Å | 0.9176 | 0.9800 | 0.9176 |
| Space group | C2 | C2 | C2 |
| Cell constants (a, b, c in Å; β in °) | 163.37, 73.26, 110.07 Å, 100.07° | 162.84, 73.18, 108.92 Å, 100.79° | 163.53, 73.40, 109.29 Å, 100.60° |
| Resolution range, Å | 50.0–1.8 | 50–2.1 | 50–2.9 |
| Number of unique reflections (number of observations) | 113,256 (328,451) | 72,851 (244,765) | 28,140 (92,353) |
| Completeness, % | 96.0 | 98.9 | 98.8 |
| Rmerge (in last shell) | 0.091 (0.572) | 0.065 (0.568) | 0.107 (0.655) |
| Average I/σ(I) | 12.4 | 11.3 | 8.6 |
| σ cutoff | −0.5 | −1.0 | −1.0 |
| Refinement statistics | |||
| Total number of atoms (inhibitor/solvent atoms) | 8,582 (28/637) | 8,421 (28/504) | 7,960 (28/0) |
| Resolution, Å | 40.0–1.8 | 40.0–2.1 | 40.0–2.9 |
| Number of reflections (Rfree set) | 113,072 (2,260) | 70,651 (2,189) | 28,135 (1,423) |
| Completeness, % | 95.2 | 98.9 | 98.7 |
| Cutoff criteria | ∣F∣ < 0 | ∣F∣ < 0 | ∣F∣ < 0 |
| Rwork | 0.220 | 0.229 | 0.241 |
| Rfree | 0.248 | 0.269 | 0.299 |
| Root mean square deviations | |||
| Bond lengths, Å | 0.008 | 0.008 | 0.009 |
| Bond angles, ° | 1.4 | 1.43 | 1.49 |