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