Table 2. Structural parameters, quality of the refined structures for the analyzed proteins and weights used in the minimization procedures.
| cMMP1 | Ub | GB3 | CaM | CaMDAPk peptide | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| X-ray (3shi) | + PCS + RDC | X-ray (3nhe) | + RDC | X-ray (1igd) | + RDC | X-ray (1exr) | + RDC | X-ray (1yr5) | + PCS + RDC | |
| R.m.s.d. bond length () | 0.015 | 0.017 | 0.020 | 0.020 | 0.021 | 0.022 | 0.021 | 0.025 | 0.018 | 0.023 |
| R.m.s.d. bond angle () | 1.751 | 2.385 | 1.917 | 2.094 | 1.933 | 2.056 | 1.743 | 2.080 | 1.828 | 2.671 |
| R.m.s.d. chiral volume (3) | 0.129 | 0.112 | 0.128 | 0.116 | 0.227 | 0.098 | 0.091 | 0.113 | 0.112 | 0.155 |
| Pep2 deviation () | 2.076 | 2.333 | 0.361 | 0.377 | 0.239 | 0.245 | 1.142 | 1.700 | 0.462 | 0.459 |
| Ramachandran (%) | ||||||||||
| Core | 89.8 | 91.6 | 91.9 | 91.9 | 98.1 | 98.1 | 94.7 | 94.7 | 91.6 | 90.1 |
| Allowed | 9.9 | 7.9 | 7.3 | 7.6 | 1.9 | 1.9 | 5.3 | 5.3 | 7.6 | 8.4 |
| Generously allowed | 0.3 | 0.5 | 0.3 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.8 |
| Disallowed | 0.0 | 0.0 | 0.5 | 0.5 | 0.0 | 0.0 | 0.0 | 0.0 | 0.8 | 0.8 |
| Weight matrix | 0.13 | 0.0044 | 5.44 | 0.055 | 8.00 | 0.15 | 2.50 | 0.080 | 0.31 | 0.0073 |
| Weight on pep1/pep2 | 2.5 | 0.5 | 0.2 | 2.0 | 0.6 | |||||
| Weight of RDCs | Yb, 0.3; Tm, 0.06; Tb, 0.06 | 0.1 | 0.1 | NH, CH, CH, 0.02; CCa, CN, 0.1 | Yb, 0.4; Tm, 0.08; Tb, 0.08 | |||||
| Weight of PCSs | 10 | 100 | ||||||||