Table 1

Statistics for the 20 PECAM-1677-711 conformers

Experimental constraints, n  
    Distance constraints  
        Long 0 
        Medium [1 < (i−j) ≤ 5] 41 
        Sequential [(i−j) = 1] 42 
        Intraresidue [i = j] 81 
        Total 164 
    Dihedral angle constraints (φ and ψ) 33 
Average atomic RMSD to the mean structure, Å  
    Residues 682-701  
        Backbone (Cα, C′, N) 0.57 ± 0.24 
        Heavy atoms 1.12 ± 0.25 
Deviations from idealized covalent geometry  
    Bond lengths, RMSD, Å 0.013 
    Torsion angle violations, RMSD, degrees 1.2 
Constraint violations  
    NOE distance, No. > 0.5 Å* 0.0 ± 0 
    NOE distance, RMSD, Å 0.028 ± 0.004 
    Torsion-angle violations,† No. > 5 0.0 ± 0 
    Torsion-angle violations, RMSD, degrees 0.404 ± 0.117 
WHAT_CHECK quality indicators  
    Z-score −2.42 ± 0.46 
    RMS Z-score  
        Bond lengths 0.67 ± 0.04 
        Bond angles 0.66 ± 0.03 
    Bumps 0 ± 0 
Lennard-Jones energy,‡ kJ mol−1 −339 ± 42 
Ramachandran statistics, % of all residues  
    Most favored 83.12 ± 4.61 
    Additionally allowed 13.44 ± 4.17 
    Generously allowed 2.74 ± 2.87 
    Disallowed 0.68 ± 1.80 
Experimental constraints, n  
    Distance constraints  
        Long 0 
        Medium [1 < (i−j) ≤ 5] 41 
        Sequential [(i−j) = 1] 42 
        Intraresidue [i = j] 81 
        Total 164 
    Dihedral angle constraints (φ and ψ) 33 
Average atomic RMSD to the mean structure, Å  
    Residues 682-701  
        Backbone (Cα, C′, N) 0.57 ± 0.24 
        Heavy atoms 1.12 ± 0.25 
Deviations from idealized covalent geometry  
    Bond lengths, RMSD, Å 0.013 
    Torsion angle violations, RMSD, degrees 1.2 
Constraint violations  
    NOE distance, No. > 0.5 Å* 0.0 ± 0 
    NOE distance, RMSD, Å 0.028 ± 0.004 
    Torsion-angle violations,† No. > 5 0.0 ± 0 
    Torsion-angle violations, RMSD, degrees 0.404 ± 0.117 
WHAT_CHECK quality indicators  
    Z-score −2.42 ± 0.46 
    RMS Z-score  
        Bond lengths 0.67 ± 0.04 
        Bond angles 0.66 ± 0.03 
    Bumps 0 ± 0 
Lennard-Jones energy,‡ kJ mol−1 −339 ± 42 
Ramachandran statistics, % of all residues  
    Most favored 83.12 ± 4.61 
    Additionally allowed 13.44 ± 4.17 
    Generously allowed 2.74 ± 2.87 
    Disallowed 0.68 ± 1.80 

RMSD indicates root mean square deviation.

*

The largest NOE violation in the ensemble of structures was 0.30 Å.

†

The largest torsion-angle violation in the ensemble of structures was 2.5°.

‡

Nonbonded energy was calculated in XPLOR-NIH.

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