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. Author manuscript; available in PMC: 2013 Aug 30.
Published in final edited form as: Crit Rev Immunol. 2010;30(3):299–304. doi: 10.1615/critrevimmunol.v30.i3.70

TABLE 1.

Assessment Statistics for the Grb7-SH2/pY1139 Swapped Dimer Model13,26,37

Violation statisticsa
    Per chain average number of
      Distance restraint violations > 0.5 Å 0.5
      Distance restraint violations > 0.2 Å 20
      Dihedral angle restraint violations > 5° 8
      Maximum distance restraint violation 0.54 Å
      Maximum dihedral angle restraint violation 10.7°
RMSD from idealized covalent geometryb
      Covalent bonds 0.036 Å
      Angles 3.6°
PROCHECK-NMR Ramachandran plot statisticsb
    (excluding glycine, proline, phospho-tyrosine, and end residues)
      Residues in most favored regions 64.0 %
      Residues in additional allowed regions 33.2 %
      Residues in generously allowed regions 2.8 %
      Residues in disallowed regions 0.0 %
WHAT IF statisticsc
    Z-scores, indicating the number of standard deviations from the expected value for well-refined X-ray structures:
      Second-generation packing quality −3.85
      Ramachandran plot appearance −0.67
      chi-1/chi-2 rotamer normality −0.72
      Backbone conformation −5.35
    RMS Z-scores, expected to fall around 1.0:
      Bond lengths 1.93
      Bond angles 1.88
      Inside/outside residue distribution 1.23
a

Violation statistics for the original ensemble as reported previously.1

b

Statistics acquired using the ADIT validation server of the RCSB protein data bank (http://deposit.pdb.org/validate/).

c

WHAT_CHECK (WHAT IF) assessment performed using the Swiss Model Workspace.2–3