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. 2011 Mar 4;6(3):e17602. doi: 10.1371/journal.pone.0017602

Table 1. Structural-derived energetic parameters calculated based on the crystal structures of N-terminal truncated forms of RIα.

Parameter cAMP-boundPDB 1RGS(residues 113–376) cAMP-free (apo)*PDB 1RL3(residues 109–376) cAMP-free (apo)** PDB 2QCS(residues 90–380)
ΔASA ap2) 18746 19535 19938
ΔASA pol2) 10598 11526 12194
ΔC p_calc (kcal/K·mol) 5.7 5.8 5.8
ΔH calc_60 (kcal/mol) 174.5 197.0 214.6
T m (°C) 71 62.5 62.5
ΔH calc_at Tm (kcal/mol) 236 212 230

Experimental values for cAMP-free (apo)-RIα(92–381); T m = 62.5±0.1°C, ΔH = 111.6±2.9 kcal/mol and ΔH VH = 96.3±2.1 kcal/mol.

Experimental values for cAMP-bound RIα(92–381); T m = 71.0±0.1°C, ΔH = 120.4±1.2 kcal/mol and ΔH VH = 139.9±1.4 kcal/mol (with 800 µM cAMP; 4 µM RIα(92–381)).

*The cGMP present in site A was not included the calculations.

**The C structure was not included in the calculations.

Theoretical values for the unfolding heat capacity (ΔC p_calc) and enthalpy changes at 60°C (ΔH calc_60) and at the TmH calc_at Tm) were calculated from the changes in apolar and polar accessible surface area (ΔASA ap and ΔASA pol) upon unfolding using structure-energetics correlations (see [22] for equations).