TABLE 2 .
Data collection and refinement statistics for A. fumigatus FKBP12 structures
| Parameter | Apo A. fumigatus FKBP12 | A. fumigatus FKBP12(P90G)-FK506 | A. fumigatus FKBP12(V91C) dimer |
|---|---|---|---|
| Space group | P212121 | P212121 | P65 |
| Cell dimensions | |||
| a, b, c (Å) | 44.8, 50.8, 103.0 | 37.0, 51.1 55.6 | 136.8, 136.8, 33.0 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 120.0 |
| Resolution (Å) | 45.6–2.3 | 37.6–2.0 | 44.8–3.2 |
| Rmerge (%) | 6.9 (36.6)a | 5.7 (19.5) | 10.4 (56.9) |
| I/σ‹I› | 18.5 (3.1) | 19.7 (1.8) | 8.9 (1.8) |
| Completeness (%) | 98.7 (91.2) | 90.3 (99.1) | 99.9 (98.6) |
| Redundancy | 4.2 (2.6) | 5.2 (5.2) | 4.6 (3.6) |
| Refinement | |||
| Resolution (Å) | 45.6–2.3 | 37.6–2.0 | 44.8–3.2 |
| Rwork/Rfree (%) | 20.5/25.8 | 16.6/22.5 | 20.1/26.9 |
| No. of atoms | |||
| Protein | 1,706 | 862 | 1,692 |
| Water | 115 | 147 | 0 |
| RMSD | |||
| Bond length (Å) | 0.002 | 0.007 | 0.011 |
| Bond angle (°) | 0.72 | 1.22 | 2.09 |
a
Values in parentheses are for the highest-resolution shell.