TABLE 1.

Data collection and refinement statistics for the five proteaseV82A complexesa

VariableMA-CACA-p2p1-p6SQVRTV
Ligand sequenceVSQNY-PIVQNKARVL-AEAMSRPGNF-LQSRPSee Fig. 3See Fig. 3
Data collection
    Space groupP212121P212121P212121P212121P21
    a (Å)50.9751.5651.2751.4451.62
    b (Å)57.8659.3859.1360.0459.04
    c (Å)62.0761.8761.9362.0261.35
    β (°)99.8
    Z44444
    Temp (°C)−80252525−80
    Resolution (Å)1.9 (1.97-1.9)2.15 (2.23-2.15)2.0 (2.07-2.0)2.5 (2.59-2.5)2.2 (2.28-2.5)
    Total no. of reflections48,16825,20098,50628,07219,193
    No. of unique reflections14,278 (1086)10,094 (834)12,659 (1182)6,743 (496)13,097 (1183)
    Rmerge (%)5.7 (19)7.4 (31)9.0 (33)8.0 (36)6.4 (27)
    Completeness (%)94.9 (74)93.2 (76)95.4 (92)93.4 (71)71.2 (66)
    II5.87.57.77.07.6
Refinement
    R value (%)20.1 (26)20.8 (32)17.9 (22)19.1 (30)22.3 (32)
    Rfree (%)22.7 (32)24.3 (34)21.0 (29)25.7 (36)28.4 (37)
    Sigma cutoff00000
    RMSDb in:
        Bond lengths (Å)0.0050.0060.0050.0080.008
        Bond angles (°)1.31.41.81.31.4
  • a Values in parentheses are the statistics corresponding to the highest-resolution shell.

  • b RMSD, root mean square deviation.