Table 1. Experimental restraints and structural statistics for an ensemble of 20 NMR structures for the PEP-19:apo C-CaM complex.
NMR distance, RDC and dihedral constraints | |
Distance restraints | |
Total NOEs | 1,926 |
C-CaM | |
Intraresidue (|i−j|=0) | 599 |
Sequential (|i−j|=1) | 280 |
Medium range (1<|i−j|<5) | 213 |
Long range (|i−j|≥5) | 174 |
PEP-19 (Phe30–Ser62) | |
Intraresidue (|i−j|=0) | 212 |
Sequential (|i−j|=1) | 120 |
Medium range (1<|i−j|<5) | 113 |
Long range (|i−j|≥5) | 1 |
Intermolecular | 198 |
Ambiguous | 16 |
Total predicted hydrogen bonds | 98 |
C-CaM | 62 |
PEP-19 (Phe30–Ser62) | 36 |
Total RDC restraints (H–N) | 60 |
C-CaM | 60 |
PEP-19 | 0 |
Total dihedral angle restraints | 162 |
C-CaM | 112 |
PEP-19 (Phe30–Ser62) | 50 |
Structural statistics | |
Violations | |
Distance constraints (Å) | 0.029±0.002 |
Dihedral angle constraints (°) | 0.34±0.08 |
RDC constraints (Hz) | 0.096±0.013 |
Max. distance constraint violation (Å) | <0.5 |
Max. dihedral constraint violation (°) | <5.0 |
Deviations from idealized geometry | |
Bond lengths (Å) | 0.002±0.000 |
Bond angles (°) | 0.496±0.005 |
Impropers (°) | 0.429±0.016 |
Average pairwise RMSD (Å) | |
C-CaM (Glu81–Ala128 and Gln135–Thr146) | |
Backbone | 0.40±0.08 |
All heavy atoms | 1.32±0.10 |
PEP-19 (Phe30–Lys57) | |
Backbone | 0.53±0.12 |
All heavy atoms | 1.53±0.15 |
RDC, residual dipolar couplings; RMSD, root-mean-square deviation.