Table 2.
Structural statistics for the 20 conformers of R21A Spc-SH3 in its free and p41-bound form1
| SH3 free form | SH3 bound form | |
| Distance restraints2 | ||
| Intraresidue (i-j = 0) | 630 | 591 |
| Sequential (|i-j| = 1) | 338 | 337 |
| Medium range (2 ≤ |i-j| = ≤ 4) | 133 | 114 |
| Long range (|i-j| ≥ 5) | 573 | 465 |
| Hydrogen bonds | 2 × 23 | 2 × 22 |
| All | 1720 | 1551 |
| Restraint statistics | ||
| NOE RMSD (10-2 Å) | 2.93 +/- 0.26 | 3.15 +/- 0.48 |
| violations > 0.5 Å | 0 | 0.25 +/- 0.43 |
| violations > 0.3 Å | 1.60 +/- 1.28 | 1.55 +/- 1.43 |
| violations > 0.1 Å | 37.8 +/- 6.5 | 34.5 +/- 6.9 |
| RMSD from idealized covalent geometry | ||
| Bonds (Å) | 0.0045 +/- 0.00016 | 0.0043 +/- 0.00018 |
| Angles (°) | 0.596 +/- 0.016 | 0.587 +/- 0.022 |
| Impropers (°) | 1.53 +/- 0.10 | 1.44 +/- 0.13 |
| Dihedrals (°) | 40.6 +/- 0.2 | 40.5 +/- 0.2 |
| CNS energies (kcal/mol) | ||
| Etotal | -2507.4 +/- 57.8 | -2511.7 +/- 66.3 |
| Evdw | -572.8 +/- 6.1 | -569.0 +/- 12.8 |
| Eelec | -2567.1 +/- 56.6 | -2545.5 +/- 67.0 |
| Pairwise RMSD3 of residues 7–61 in Å | ||
| Backbone N,CA,C' | 0.34 +/- 0.06 | 0.41 +/- 0.08 |
| Heavy atoms | 0.78 +/- 0.09 | 0.97 +/- 0.14 |
| Ramachandran plot4 | ||
| Most favored regions (%) | 86.9 | 88.6 |
| Additional allowed regions (%) | 8.5 | 9.2 |
| Generously allowed regions (%) | 0.2 | 0.4 |
| Disallowed regions (%) | 4.4 | 1.8 |
1The statistics is obtained from an ensemble of twenty lowest-energy water-refined solution structures for the free and bound form of R21A Spc-SH3.
2Distance restraint statistics reported for unique, unambiguous assigned NOEs.
3Coordinate precision is given as the average pair-wise Cartesian coordinate Root Mean Square Deviations over the ensemble.
4Values obtained from the PROCHECK analysis46 excluding the first six highly flexible residues.