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. 2017 Feb 14;292(14):5724–5735. doi: 10.1074/jbc.M117.776724

TABLE 3.

Crystallographic data

Data set Native Iodide-derivative
Space group/cell constants (a, b, and c in Å) P212121/63.65, 66.25, 96.24 P212121/64.07, 65.98, 96.18
Wavelength (Å) 0.9795 1.8000
No. of measurements/unique reflections 169,919/38,292 81,981/12,006
Resolution range (Å) (outermost shell) 96.2–1.80 (1.91–1.80) 48.1–2.63 (2.77–2.63)
Completeness (%) 99.7 (98.7) 94.3 (67.0)
Rmergea 0.054 (0.830) 0.116 (0.867)
Rr.i.m. (Rmeas)a/CC½b 0.061 (0.943)/0.999 (0.651) 0.124 (1.923)/0.994 (0.186)
Average intensityc 19.8 (1.95) 49.1 (3.39)
B-factor (Wilson) (Å2)/average multiplicity 33.5/4.4 (4.4) 58.9/6.4 (2.3)
Resolution range used for refinement (Å) 25.8–1.80
No. of reflections in working set/in test set 37,536/742
Crystallographic Rfactor (free Rfactor)d 0.197 (0.240)
No. of protein atoms/solvent molecules/ligands 2,758/307/1 azide
Root mean square deviation from target values
    Bond lengths (Å) 0.010
    Bond angles (°) 1.10
Average B-factor (Å2) protein atoms overall/molecule A/molecule B 36.7/31.9/41.6
All-atom contacts and geometry analysise
    Residues
    In favored regions/outliers/all residues 352/0/353
    With poor rotamers/bad bonds/bad angles 9/0/0
    With Cβ deviations >0.25 Å/clashscore 0/3.81 (98th percentile)
    MolProbity score 1.53 (93rd percentile)

a The values in parentheses refer to the outermost resolution shell.

b For definitions, see Table I in Ref. 61.

c Average intensity is <I/σ(I)> of unique reflections after merging according to the XDS program (50).

d For definitions, see Refs. 62 and 63.

e According to MolProbity (56, 64).

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