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. Author manuscript; available in PMC: 2017 Apr 12.

Published in final edited form as: J Am Chem Soc. 2016 Jul 14;138(30):9663–9674. doi: 10.1021/jacs.6b05129

Table 1.

Structural Statistics

Conformational Constraints
distance constraints	487
intra residual	0
sequential (\|i − j\| = 1)	264
medium range (2 ≤ \|i − j\| ≤ 4)	93
long range (\|i − j\| ≥ 5)	104
intermolecular	26
hydrogen bonds	13
dihedral angle restraints (ϕ/ψ)	28

Restraint Violations
CYANA target function value (Å²)	1.81 ± 0.4
RMS distance restraint violation (Å)	0.0035 ± 0.0007
maximal distance restraint violation (Å)	0.0048
RMS dihedral angle restraint violation (deg)	0.075 ± 0.037
maximal dihedral angle restraint violation (deg)	0.146

RMSD of the Central Dimer
heavy atom backhone (Q15–A42) (Å)	0.71 ± 0.12
all heavy atoms {Q15–A42) (Å)	1.07 ± 0.08