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Table 1 Statistics on geometry, energy and NMR data of the EETI-II and lin-MCoTI solution structures

From: Knottin cyclization: impact on structure and dynamics

  lin-MCoTIa EETI-IIa
Experimental constraints
Distancesb   
   short 78 71
   medium & long range 167 122
Dihedralsc   
   Phi -90/-40° 17, 18 17, 18, 22
   Phi -160/-80° 10, 14, 15, 20, 25, 31 10, 12, 14, 15, 20, 24, 25, 26, 29, 31
   Chi1 120/270° 7, 26 7,26
   Chi1 -120/0° 17, 20, 24, 31, 32 17, 19, 20, 24, 31, 32
   Chi1 0/120° 14,29 29
Constraint violations d
Distances   
   number > 0.2 Å 0 0
   number < 0.2 Å 6.8 (0.7) 2.9 (0.9)
   maximum (Å) 0.17 (0.02) 0.15 (0.02)
Dihedral   
   number > 2° 0 0
AMBER energies (kcal mol -1 )
Bond 15.15 (0.24) 13.51 (0.33)
Angle 42.8 (1.3) 39.90 (1.48)
Dihedral 238.9 (1.2) 224.2 (2.3)
van der Waals -177 (1.8) -163.9 (2.2)
Electrostatic -1494.5 (17) -1738.5 (34)
Generalized Born -727.2 (14.3) -446.0 (30.8)
Surface based 10.7 (0.2) 10.7 (0.3)
Total AMBER -827.3 (2.5) -799.6 (2.0)
Constraint 3.08 (0.29) 1.67 (0.23)
PROCHECK statistics
Residues in most favored regions (A, B, L) 91.1% 95.1%
Residues in additional allowed regions (a, b, l, p) 8.9% 4.9%
Deviations from ideal geometry
Bond 0.010 (10-4) 0.010 (10-4)
Angle 1.88 (0.032) 1.89 (0.040)
  1. aValues in parentheses indicate standard deviations. bNumber of constraints. cResidue numbers. Residues in italic correspond to constraints that are not present in both compounds. dAverage distance violations in Å.