TABLE 1.
Structural statistics of the 20 best NMR structures of the N and intermediate forms of LDTI
| N | IIa | IIb | IIc | |
|---|---|---|---|---|
| NOE distance constraints | ||||
| Short range distances (i–j) ≥ 1 | 363 | 356 | 304 | 279 |
| Medium range distances (i–j) < 5 | 148 | 133 | 78 | 95 |
| Long range distances (i–j) ≥ 5 | 269 | 236 | 219 | 147 |
| Total | 780 | 725 | 601 | 521 |
| Final CYANA target function valuea (Å2) | 0.72 ± 0.06 | 1.57 ± 0.14 | 1.08 ± 0.06 | 0.48 ± 0.05 |
| AMBER energy (kcal/mol) | −1367 ± 7 | −1360 ± 8 | −1364 ± 8 | −1364 ± 11 |
| Maximal violation (Å) | 0.28 | 0.42 | 0.39 | 0.25 |
| Violations > 0.4 Å | 0/20 | 1/20 | 0/20 | 0/20 |
| Bond lengths (Å) | 0.0102 ± 0.0001 | 0.0101 ± 0.0001 | 0.0102 ± 0.0001 | 0.0108 ± 0.0002 |
| Bond angles (°) | 1.99 ± 0.03 | 2.08 ± 0.04 | 2.02 ± 0.04 | 2.03 ± 0.04 |
| r.m.s.d.c to mean coordinates (Å) (residues 4–40/6–35) | ||||
| Backbone N, Cα, C′ | 0.274/0.248 | 0.436/0.284 | 0.568/0.445 | 2.246/0.655 |
| All heavy atoms | 0.810/0.822 | 0.944/0.880 | 1.003/0.959 | 2.769/1.309 |
| Ramachandran plot statisticsb | ||||
| Most favorable regions (%) | 84.7 | 86.5 | 83.4 | 81.3 |
| Additional allowed regions (%) | 15.3 | 13.2 | 16.3 | 18.1 |
| Generously allowed regions (%) | 0.0 | 0.3 | 0.3 | 0.6 |
| Disallowed regions (%) | 0.0 | 0.0 | 0.0 | 0.0 |
a Average values over the 20 final CYANA conformers.
b Calculated with PROCHECK-NMR (Ref. 38).
c r.m.s.d., root mean square deviation.