Table 1

Data collection and refinement statistics. Constants a, b, and c are in Å; β is in degrees. n, number; Rmsd, root mean square deviation.

CrystalCompactinSimvastatinFluvastatinCerivastatinAtorvastatinRosuvastatin
Cell constantsa = 73.8 b = 173.0 c = 75.2 β = 118.4a = 74.6 b = 172.8 c = 80.0 β = 117.6a = 74.8 b = 175.1 c = 74.8 β=118.3a = 74.6 b = 173.0 c = 80.2 β = 117.4a = 74.6 b = 172.7 c = 80.0 β = 117.7a = 74.4 b = 172.5 c = 80.0 β = 117.4
Crystals (n)111112
Resolution (Å)43.1 to 2.1043.4 to 2.3343.8 to 2.3043.5 to 2.2643.4 to 2.2243.3 to 2.10
Unique reflections (n)89,37773,69973,19380,40986,963101,733
Redundancy2.43.93.64.23.75.0
Completeness (%)92.796.497.696.098.697.6
Rsym(%)*5.46.410.04.73.87.2
〈II〉14.820.711.828.730.821.1
Protein atoms (n)11,56511,75011,39811,93811,77211,764
Water molecules (n)287176199186225182
Heterogen atoms (n)170259201294299213
Rmsd bond lengths (Å)0.0110.0090.0090.0100.0110.087
Rmsd bond angles (°)1.51.31.41.41.41.7
Average B factor (Å2)36.860.428.355.152.755.4
Rworking(%)19.122.218.622.121.221.9
Rfree(%)22.324.821.423.723.523.9
PDB accession no.1HW81HW91HWI1HWJ1HWK1HWL
  • * Rmerge = Σ∣(Ihkl) – 〈I〉∣ / Σ (Ihkl), where Ihkl is the integrated intensity of a given reflection.

  • R = (Σ∣FobsFcalc∣) / (ΣFobs), where Fobsand Fcalc are observed and calculated structure factors, respectively; no II cutoff was used in the refinement.

  • For each crystal, about 2000 reflections were excluded from the refinement to calculateR free.