Table 1. Data Collection and Refinement Statistics.
| Hint1/Ala-AMS | Hint1/Lys-AMS | Hint1/Trp-AMS | |
|---|---|---|---|
| Data Collection | |||
| space group | C2 | C2 | C2 |
| cell dimensions | |||
| a, b, c (Å) | 78.31, 46.37, 64.11 | 79.00, 46.41, 64.23 | 79.00, 46.43, 63.88 |
| α, β, γ (deg) | 90.00, 95.02, 90.00 | 90.00, 95.46, 90.00 | 90.00, 95.24, 90.00 |
| resolution (Å) | 50.00–1.52(1.57–1.52)a | 25.00–1.52(1.57–1.52) | 25.00–1.67(1.73–1.67) |
| Rsym or Rmerge (%) | 3.9 (11.5) | 4.8 (29.9) | 5.3 (48.9) |
| I/sI | 42.5 (16.8) | 38.96 (6.4) | 35.2 (3.4) |
| completeness (%) | 98.4 (97.1) | 99.3 (98.2) | 98.4 (96.7) |
| redundancy | 7.5 (6.7) | 7.5 (6.5) | 7.5 (7.3) |
| Refinement | |||
| resolution (Å) | 50.00–1.52(1.56–1.52) | 25.00–1.52(1.56–1.52) | 25.00–1.67(1.74–1.67) |
| no. reflections | 34772 | 34771 | 25244 |
| Rwork/Rfree (%) | 14.1/16.4 | 14.2/16.2 | 14.4/17.3 |
| no. atoms | |||
| protein | 1826 | 1805 | 1788 |
| ligand | 28 | 28 | 28 |
| solvent | 306 | 300 | 302 |
| B-factors (Å2) | |||
| protein | 12.11 | 13.98 | 13.95 |
| ligand | 16.07 | 19.25 | 26.33 |
| solvent | 28.20 | 31.48 | 31.42 |
| rms deviations | |||
| bond lengths (Å) | 0.007 | 0.008 | 0.009 |
| bond angles (deg) | 1.242 | 1.189 | 1.250 |
| Ramachandran plot | |||
| most favored (%) | 98.8% | 98.7% | 98.7% |
| additional allowed (%) | 1.2% | 1.3% | 1.3% |
a
Values in parentheses are for the highest-resolution shell.