Table 3.
Structural statistics for the 20 conformers of the R21A Spc-SH3:P41 complex1
| Distance restraints | |
| Ambiguous Interaction Restraints | 33 |
| Intra-molecular NOE-derived Restraints: | |
| SH3 | 1507 |
| p41 | 17 |
| Intermolecular NOE-derived Restraints | 38 |
| All | 1595 |
| Violations2 | |
| violations > 0.3 Å | 0 |
| violations > 0.1 Å | 0.2 +/- 0.4 |
| RMSD from idealized covalent geometry | |
| Bonds (Å) | 0.0051 +/- 0.00026 |
| Angles (°) | 0.617 +/- 0.025 |
| Impropers (°) | 0.531 +/- 0.019 |
| Dihedrals (°) | 21.6 +/- 0.9 |
| CNS Interaction energies (kcal/mol) | |
| Eint | -92.98 +/- 3.06 |
| Evdw | - 47.02 +/- 2.09 |
| Eelec | -45.96 +/- 3.95 |
| Buried Surface Area (Å2) | 940.6 +/- 15.3 |
| Pairwise r.m.s.d.3 in Å | |
| Backbone N,CA,C' of residues 7–61 of SH3 | 0.24 +/- 0.05 |
| Heavy atoms of residues 7–61 of SH3 | 0.63 +/- 0.17 |
| Interface backbone N,CA,C' | 0.460 |
| Ramachandran plot4 | |
| Most favored regions (%) | 86.2 |
| Additional allowed regions (%) | 11.4 |
| Generously allowed regions (%) | 1.2 |
| Disallowed regions (%) | 1.3 |
1The statistics is obtained from an ensemble of twenty water-refined solution structures for the R21A Spc-SH3:P41 complex.
2Violations reported only for the interaction, p41 intra-molecular and intermolecular NOE-derived restraints.
3Coordinate precision is given as the average pairwise Cartesian coordinate root mean square deviations over the ensemble. The interface is defined as residues 7–61 of R21A Spc-SH3 and residues 1–10 of p41. These sequence regions were also used for clustering.
4Values obtained from the PROCHECK analysis46 for the SH3 domain excluding the first six highly flexible residues.