Table 1.

Data collection and refinement

ParameterhK7EhK7IhK7I–CUhK7I–HR
Space group P21, unit cell, Åa = 66.603a = 38.301a = 45.60a = 38.254
b = 42.708b = 56.978b = 41.155b = 56.953
c = 84.882c = 45.560c = 52.742c = 45.533
α = γ = 90°, β = 108.53°α = γ = 90°, β = 101.38°α = γ = 90°, β = 92.53°α = γ = 90°, β = 101.37°
Resolution, Å20.0–2.520.0–1.020.0–2.010.0–1.0
Unique reflections14,06596,12112,30897,071
Average multiplicity2.72.93.33.3
Rmerge, %9.5 (33.3)3.4 (31.6)4.7 (26.3)3.5 (28.0)
I15.4 (4.2)27.4 (3.2)25.0 (2.0)9.7 (2.4)
Completeness, %91.6 (89.0)93.9 (84.9)91.2 (59.3)94.0 (89.6)
Resolution refinement, Å20.0–2.620.0–2.020.0–2.110.0–1.0
Working set/Test set11,955/64211,740/62410,539/56892,134/4,932
Rcryst/Rfree, %26.6/29.218.0/23.321.7/25.113.1/15.9
Rmsd bond lengths, Å0.0040.0060.0060.015
Rmsd bond angles, °1.2211.5111.3940.336
Protein atoms [B factor, Å2]3,412 [26.1]1,706 [13.4]1,706 [38.4]1,706 [13.8]
Inhibitor atoms44 [23.7]36 [20.5]36 [46.5]36 [13.7]
Solvent molecules/Cu2+ ions228 [25.7]167 [25.6]/286 [44.4] [66.0]225 [25.8]
PDB ID code2QXG2QXH2QXJ2QXI
  • The statistic for hK7I includes two merged data sets for low and high resolution. Values in parentheses refer to the outermost shell of data collection, and brackets indicate B factors.