TABLE 2

X-ray statistics

ParameterbValue(s) for PDB entrya:
5HWE5HY15HXU5HXZ5HY05HY25HY4
ProteinBAHBAH with CABAHBAHCyAHCyAHCyAH
Space groupI222I222P41212P212121P1I2P212121
No. in AS2124428
Cell dimensions
    a, b, c (Å)70.3, 82.6, 114.369.4, 82.4, 114.683.4, 83.4, 216.281.6, 83.7, 215.173.6, 85.7, 87.293.3, 72.8, 133.192.8, 105.8, 299.1
    α, β, γ (°)90, 90, 9090, 90, 9090, 90, 9090, 90, 9096.5, 114.9, 111.890, 92.2, 9090, 90, 90
Resolution (Å)41.3–1.71 (1.74–1.71)41.2–2.01 (2.06–2.01)45.7–1.83 (1.87–1.83)45.3–2.36 (2.42–2.36)46.3–2.40 (2.46–2.40)46.6–2.60 (2.72–2.60)46.7–2.56 (2.60–2.56)
Rmerge0.103 (0.799)0.117 (0.816)0.130 (0.907)0.184 (0.746)0.144 (0.934)0.126 (1.023)0.124 (1.181)
Rpim0.041 (0.330)0.032 (0.226)0.026 (0.200)0.072 (0.295)0.085 (0.557)0.049 (0.404)0.048 (0.457)
CC1/20.998 (0.729)0.999 (0.869)0.999 (0.832)0.991 (0.741)0.989 (0.603)0.997 (0.766)0.998 (0.631)
Mean II13.2 (2.3)24.6 (3.5)22.2 (3.5)8.0 (2.6)24.0 (3.8)14.0 (2.1)12.5 (1.8)
Completeness (%)99.7 (93.8)99.6 (95.2)98.1 (81.0)99.9 (98.6)97.5 (83.1)99.9 (99.1)99.5 (98.9)
Redundancy7.2 (6.4)14.4 (13.5)26.6 (20.5)7.4 (7.3)3.9 (3.8)7.5 (7.4)7.5 (7.6)
Refinement statistics
    Resolution (Å)41.5–1.7141.2–2.0141.5–1.8345.3–2.3641.5–2.4041.5–2.6046.0–2.56
    No. of unique reflections34,72521,08162,32861,60561,42026,20990,462
    Rwork/Rfree (%)15.1/19.418.6/22.321.1/25.221.5/24.819.4/23.620.2/24.122.9/26.3
No. of atoms
    Total3,1282,9946,13211,03610,7394,78319,841
    Protein2,8152,7555,47010,84310,3774,75219,585
    Inhibitor/buffer1392626NANANA
    Water29522661716335031256
B-factor (Å2)19.628.725.231.426.754.453.9
    Protein19.228.825.032.327.655.555.6
    Inhibitor/buffer19.228.128.133.1NANANA
    Water26.630.830.222.717.133.632.0
RMSD
    Bond lengths (Å)0.0190.0100.0170.0040.0150.0100.013
    Bond angles (°)1.9121.1961.7290.7131.6821.2591.522
  • a NA, not applicable. Values in parentheses are statistics for the high-resolution bin.

  • b AS, asymmetric unit; CC1/2, correlation coefficient when one-half of the data are compared to the other half; II, signal-to-noise ratio; Rmerge and Rpim, quality factors for data; Rwork and Rfree, quality factors for the model/structure.