Table 1.
Summary of structure statistics
| GA98 | GB98 | GB98-T25Ia | GB98-T25I,L20A | |
|---|---|---|---|---|
| A. Experimental restraints | ||||
| NOE restraints | ||||
| All NOEs | 816 | 648 | 1067 | |
| Intraresidue | 507 | 395 | 627 | |
| Sequential (|i-j| =1) | 165 | 119 | 214 | |
| Medium-range (1<|i-j|≤5) | 78 | 43 | 57 | |
| Long-range (|i-j|>5) | 66 | 91 | 169 | |
| Hydrogen bond restraints | 50 | 62 | 62 | |
| Dihedral angle restraints | 72 | 64 | 64 | |
| Total NOE restraints | 938 | 774 | 1193 | |
| CS-Rosetta input | ||||
| 13Cα shifts | 39 | |||
| 13Cβ shifts | 18 | |||
| 13C′ shifts | 43 | |||
| 15N shifts | 47 | |||
| 1HN shifts | 47 | |||
| 1Hα shifts | 42 | |||
| B. RMSDs to the mean structure (Å) | ||||
| Over all residuesb | ||||
| Backbone atoms | 0.35 ± 0.10 | 0.81 ± 0.19 | 1.00 ± 0.27 | 0.61 ± 0.13 |
| Heavy atoms | 1.15 ± 0.16 | 1.66 ± 0.23 | 1.71 ± 0.35 | 1.44 ± 0.23 |
| Secondary structuresc | ||||
| Backbone atoms | 0.31 ± 0.09 | 0.55 ± 0.14 | 0.96 ± 0.26 | 0.32 ± 0.07 |
| Heavy atoms | 1.12 ± 0.15 | 1.24 ± 0.16 | 1.72 ± 0.35 | 0.94 ± 0.13 |
| C. Measures of structure quality | ||||
| Ramachandran distribution | ||||
| Most favored, % | 85.1 ± 3.9 | 75.6 ± 3.7 | 95.2 ± 2.1 | 77.7 ± 3.1 |
| Additionally allowed, % | 12.5 ± 3.7 | 21.6 ± 4.5 | 4.8 ± 2.1 | 20.3 ± 3.7 |
| Generously allowed, % | 0.6 ± 0.9 | 1.9 ± 1.4 | 0.0 ± 0.0 | 1.4 ± 1.4 |
| Disallowed, % | 1.8 ± 1.3 | 0.9 ± 1.0 | 0.0 ± 0.0 | 0.6 ± 1.1 |
| Bad contacts/100 residues | 3.3 ± 1.1 | 1.0 ± 1.1 | 0.5 ± 0.7 | 1.5 ± 1.2 |
| Overall dihedral G factor | 0.08 ± 0.03 | −0.04 ± 0.03 | 0.41 ± 0.03 | 0.01 ± 0.02 |
a
CS-Rosetta model based on assigned chemical shifts.
b
Residues 1–56 for GB98 and GB98-T25I, L20A. Residues 9–51 for GA98 and GB98-T25I.
c
The secondary structure elements used were as follows: GB98 and GB98-T25I, L20A, residues 1–8, 13–20, 23–36, 42–46, and 51–55; GA98, residues 9–23, 27–34, and 39–51; and GB98-T25I, residues 9–23, 28–34, and 39–52.