TABLE 1.
Data collection and refinement statistics for the FK506-McFKBP12 and human, A. fumigatus, and M. circinelloides FKBP12 protein-bound APX879 crystal structures
| McFKBP12-FK506, PDB 6VRX | hFKBP12-APX879, PDB 6VCU | AfFKBP12- APX879, PDB 6VCV | McFKBP12- APX879, PDB 6VCT | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P3221 | P32 | P1 | C2221 |
| Unit-cell dimensions | ||||
| a, b, c (Å) | 104.9, 104.9, 111.6 | 53.6, 53.6, 126.9 | 35.6, 39.6, 40.8 | 58.5, 75.5, 46.5 |
| α, β, γ (º) | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 76.8, 89.9, 85.7 | 90.0, 90.0, 90.0 |
| Resolution (Å) | 37.20–2.54 | 31.26–1.69 | 27.12–1.60 | 32.81–1.94 |
| CC(1/2) | 99.6 (80.6) | 98.5 (94.0) | 98.6 (94.0) | 99.6 (99.4) |
| CC* | 99.9 (94.5) | 99.6 (98.4) | 99.7 (98.4) | 99.9 (99.9) |
| Rpim | 4.3 | 5.3 | 7.3 | 2.1 |
| Overall R-merge (%) | 9.0 | 12.2 | 9.8 | 7.6 |
| I/σ(I) | 27.1 (2.05) | 30.5 (5.08) | 33.9 (14.74) | 56.9 (13.73) |
| Completeness (%) | 99.6 (96.9) | 99.9 (98.8) | 96.2 (96.0) | 99.7 (99.0) |
| Redundancy | 9.3 (10.2) | 6.5 (6.2) | 2.3 (2.3) | 14.5 (14.6) |
| Refinement | ||||
| No. of reflections/no. unique | 221,719/23,722 | 293,678/45,479 | 63,353/27,429 | 114,812/7,938 |
| R-work/R-free (%) | 19.7/24.4 | 15.6/19.6 | 17.6/21.4 | 15.4/20.6 |
| MolProbity | ||||
| Ramachandran favored | 94.06 | 97.16 | 98.62 | 97.14 |
| Ramachandran outlier | 0.24 | 0.00 | 0.00 | 0.00 |
| Rotamer outliers | 3.83 | 0.00 | 0.00 | 0.00 |
| Clash score | 5 | 3 | 2 | 1 |
| No. of water | 30 | 591 | 332 | 120 |
| RMSD | ||||
| Bond lengths (Å) | 0.007 | 0.007 | 0.007 | 0.006 |
| Bond angles (°) | 1.15 | 1.19 | 1.35 | 1.07 |