TABLE 2 

Data collection and refinement statistics for A. fumigatus FKBP12 structures

ParameterApo A. fumigatus FKBP12A. fumigatus FKBP12(P90G)-FK506A. fumigatus FKBP12(V91C) dimer
Space groupP212121P212121P65
Cell dimensions
    a, b, c (Å)44.8, 50.8, 103.037.0, 51.1 55.6136.8, 136.8, 33.0
    α, β, γ (°)90.0, 90.0, 90.090.0, 90.0, 90.090.0, 90.0, 120.0
Resolution (Å)45.6–2.337.6–2.044.8–3.2
Rmerge (%)6.9 (36.6)a5.7 (19.5)10.4 (56.9)
I/σ‹I18.5 (3.1)19.7 (1.8)8.9 (1.8)
Completeness (%)98.7 (91.2)90.3 (99.1)99.9 (98.6)
Redundancy4.2 (2.6)5.2 (5.2)4.6 (3.6)
Refinement
    Resolution (Å)45.6–2.337.6–2.044.8–3.2
    Rwork/Rfree (%)20.5/25.816.6/22.520.1/26.9
No. of atoms
    Protein1,7068621,692
    Water1151470
RMSD
    Bond length (Å)0.0020.0070.011
    Bond angle (°)0.721.222.09
  • a Values in parentheses are for the highest-resolution shell.