Table 1

Data collection and refinement statistics for MAPK–docking peptide complexes. Values in parentheses are for the highest-resolution shell.

JNK1-pepNFAT4p38α-pepMKK6ERK2-pepMNK1ERK2-pepRSK1ERK2–pepSynth-revD
Data collection
  Space groupP21P3121P212121P212121P212121
  Cell dimensions
    a, b, c (Å)46.23, 94.13, 47.8481.92, 81.92, 122.5965.36, 65.88, 95.0541.70, 58.98, 155.7345.03, 65.66, 117.23
    α, β, γ (°)90.00, 110.74, 90.0090.00, 90.00, 120.0090.00, 90.00, 90.0090.00, 90.00, 90.0090.0, 90.0, 90.0
  Resolution (Å)1.33–47.07 (1.33–1.40)1.95–70.95 (1.95–2.00)1.55–53.86 (1.55–1.63)2.40–77.865 (2.40–2.47)2.10–57.28 (2.10–2.15)
  Rmerge0.03 (0.68)0.08 (0.80)0.07 (0.65)0.095 (0.84)0.12 (0.55)
  II17.45 (1.98)13.18 (2.04)15.82 (1.92)18.06 (2.97)10.75 (3.77)
  Completeness (%)99.2 (99.3)100.0 (100.0)98.6 (91.4)96.8 (99.0)88.1 (90.4)
  Redundancy3.7 (3.6)4.9 (4.9)5.3 (3.3)9.92 (9.83)4.5 (4.2)
Refinement
  Resolution (Å)1.33–25.691.95–46.381.55–53.862.40–47.022.10–42.04
  No. of reflections86,98635,28259,39815,19018,343
  Rwork/Rfree0.165/0.1860.176/0.2090.155/0.1770.1969/0.23510.1801/0.2244
  No. of atoms
    Protein28572761291927262864
    Peptide10056136133112
    Ligands39313131
    Water422293546115200
  B-factors
    Protein30.0020.7519.8255.723.2
    Peptide32.8838.2528.2281.148.9
    Ligands28.9310.7484.520.5
    Water40.9526.6230.3747.932.3
  Root mean square
deviations
  Bond lengths (Å)0.0110.0100.0090.0050.003
  Bond angles (°)1.3571.1451.3271.1710.842