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. Author manuscript; available in PMC: 2015 Sep 2.
Published in final edited form as: Structure. 2014 Aug 7;22(9):1263–1273. doi: 10.1016/j.str.2014.05.018

Table 1.

Summary of iterative CS-Rosetta structure calculations

# Experimental restraints used Converged residues* Fconverged <ERosetta>** <Qwork> <Qfree>*** Ct-helix+
1 NOEamide 24-94, 102-117, 123-149 73% −212±4 1.43 1.23 Top++
2 NOEamide, RDC1 23-94, 105-170 89% −224±2 0.40 0.68 Under
3 NOEamide, RDC1, RDC2 21-95, 103-170 91% −231±4 0.37/0.41 N/A Under
4 NOEamide, NOEmet-amide, RDC1 21-94, 103-174 94% −225±3 0.38 0.58 Under
5 NOEamide, NOEmet-amide,NOEmet-met 21-94, 102-117, 123-172 90% −230±3 0.54 0.80 Under
6 NOEamide, NOEmet-amide,NOEmet-met, RDC1 21-94, 103-174 94% −229±1 0.44 0.60 Under
7 NOEamide, NOEmet-amide,NOEmet-met, RDC1, RDC2 21-94, 103-175 95% −236±4 0.36/0.40 N/A Under
*

Below 3 Å backbone RMSD in the 10 lowest-energy models

**

Average and S.D. computed over the 10 lowest-energy models, in Rosetta Energy Units

***

Computed using an independent RDC dataset not used in the structure calculations. N/A indicates that all available RDC data were used as restraints.

+

Placement of the C-terminal α-helical segment (residues 160-171) relative to the extended β-sheet platform

++

This segment is not converged within 3 Å backbone RMSD

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