Table 1.

Data collection and refinement statistics

LigandKetoconazoleErythromycin
Data statistics
    Space groupC2C2221
    Unit cell parameters a = 229 Å, b = 66 Å,c = 146 Å, β=102.8° a = 67.25 Å, b = 210.71 Å,c = 161.25 Å
    Resolution range, Å30–2.8 (2.87–2.80)* 30–2.75
    No. of reflections,total/unique195,505/52,634218,119/30,289
    Redundancy3.7 (3.6)7.2 (7.4)
    Data completeness, %98.8 (98.1)99.9 (100.0)
    Average II 13.3 (5.5)16.4 (3.9)
     R merge 0.85 (0.33)0.90 (0.52)
Refinement statistics
    No. of molecules in     asymmetric unit42
    rmsd values
        Bond lengths, Å0.0140.010
        Bond angles, °1.601.36
     R factor 0.230.24
    Free R factor § 0.270.31
  • *Numbers within parentheses refer to the outer resolution shell.

  • R merge = Σ|I − 〈I〉|/ΣI.

  • R factor = Σ‖F o| − k|F c‖/Σ|F o| where F o and F c are the observed and calculated structure factor amplitudes, respectively.

  • §The Free R factor was calculated as the R factor for 5% of the reflections that were not included in the refinement.