TABLE 1

Crystallographic data collection and refinement statistics

Parameterm66+gp41 MPER 651-669m66m66.6
PDB ID4NRX4NRY4NRZ
Data collection statistics
    Space groupC2P2221P21
    Cell constants
        a, b, c (Å)197, 93.5, 89.898.5, 101, 16759. 9, 118, 79.6
        α, β, γ (°)90.0, 112, 90.090.0, 90.0, 90.090.0 96.8 90.0
    Wavelength (Å)1.00001.00001.0000
    Resolution (Å)50–2.21 (2.25–2.21)50–3.14 (3.24–3.14)50–2.43 (2.47–2.43)
    Rmerge0.125 (0.491)0.136 (0.521)0.156 (0.342)
    Avg I/σ〈I7.92 (2.03)10.6 (1.85)7.76 (2.55)
    Completeness (%)97.1 (92.2)91.3 (50.3)85.7 (50.7)
    Multiplicity3.4 (2.9)6.5 (4.3)4.0 (2.3)
Refinement statistics
    Resolution range (Å)35.0–2.02 (2.04–2.02)44.8–3.11 (3.23–3.11)30.2–2.42 (2.49–2.42)
    No. of unique reflections93,60927,00335,840
    Rwork/Rfree (%)18.78/21.5222.76/25.5717.33/21.70
    No. of atoms20,85412,73213,421
        Protein10,2506,4396,719
        Ligand/ion7
        Water600112
    B-factors (Å2)44.776.062.5
        Protein44.576.062.6
        Ligand/ion88.9
        Water47.653.7
    RMSDs
        Bond length (Å)0.0090.0030.008
        Bond angle (°)1.180.7461.17
    Ramachandran plot (%)
        Most favored regions97.7496.8497.57
        Additional allowed regions2.113.162.31
        Disallowed regions0.1500.12