TABLE 1.
Statistics for the apo-CaM/Nav1.5 IQ structural ensemble
| Restraints used for structure calculation | |||
| Distance restraints | |||
| Total | 3054 | ||
| CaM | Intraresidue | 665 | |
| Sequential | 680 | ||
| Medium range | 642 | ||
| Long range | 552 | ||
| IQ motif | Intraresidue | 113 | |
| Sequential | 122 | ||
| Medium range | 105 | ||
| Long range | 0 | ||
| Inter molecular | 175 | ||
| Dihedral angle restraints | |||
| CaM | 210 | ||
| IQ motif | 38 | ||
| Constraint violations, mean ± S.D. | |||
| Distance violations | |||
| 0.1 Å < d < 0.2 Å | 2.3 ± 1.3 | ||
| d > 0.2 Å | 0 | ||
| Average maximum distance violations (Å) | 0.13 ± 0.02 | ||
| Torsion angle violations | |||
| θ < 5.0° | 0.35 ± 0.67 | ||
| θ > 5.0° | 0 | ||
| Average maximum torsion angle violations (degree) | 0.87 ± 1.63 | ||
| AMBER energiesa, mean ± S.D. (kcal.mol-1) | |||
| Restraint | 3.6 ± 0.6 | ||
| Van der Waals | -1419 ± 18 | ||
| Total molecular | -7599 ± 18 | ||
| Precision, root mean square deviation from the mean (Å) | |||
| N-lobe CaM (residues Leu4-Lys75) | |||
| Backbone | 0.50 ± 0.12 | ||
| All heavy atoms | 0.97 ± 0.11 | ||
| C-lobe CaM (residues Glu82-Ile130, Gln135-Met145) | |||
| Backbone | 0.53 ± 0.09 | ||
| All heavy atoms | 1.06 ± 0.11 | ||
| IQ motif (residues Glu1902-Arg1919) | |||
| Backbone | 0.39 ± 0.13 | ||
| All heavy atoms | 1.03 ± 0.16 | ||
| Complex (residues Glu82-Ile130, Gln135-Met145, Glu1902-Arg1919) | |||
| Backbone | 0.58 ± 0.11 | ||
| All heavy atoms | 1.09 ± 0.12 | ||
| Ramachandran statisticsb (%) | |||
| Most favoured | 92.6 | ||
| Additionally allowed | 6.3 | ||
| Generously allowed | 0.6 | ||
| Disallowed | 0.5 | ||
| Molprobityc scores (percentiles) for the lowest restraint energy structure | |||
| Molprobity score | 0.89 (100th), | ||
| all-atom clash score | 0 (100th) | ||