Table 2 Structural statistics for the 20 best NMR structures of the Excalibur domain.

From: Modular Architecture and Unique Teichoic Acid Recognition Features of Choline-Binding Protein L (CbpL) Contributing to Pneumococcal Pathogenesis

NOE distance restraints:

Intraresidual

268

Medium range (within 5 residues)

118

Long range (5 or more residues)

178

 Dihedral angle restraints

58

 Hydrogen-bond restraints

0

 Disulfide restraints

6

 Metal Ion restrains

8

 Stereospecific 1H assignments

12

 Total (per residue)

648 (13.8)

 Maximal violation (Å)

0.23

 Number of violations >2.5 (Å)

0

 CYANA target energy function (Å2)

1.15 ± 0.02

 AMBER energy (kcal/mol)

−1974 ± 13

RMS deviations from ideal geometry:

 Bond Lengths (Å)

0.0112 ± 0.0001

 Bond Angles (°)

2.52 ± 0.03

RMSD (to mean coordinates) 27–70:

 Backbone N, CA, C’(Å)

0.69

 All heavy atoms (Å)

1.38

PROCHECK Ramachandran plot statistics:

 Most favored regions (%)

79.8

 Additionally allowed favored regions (%)

19.9

 Generously allowed regions (%)

0.3

  1. Average values over the 20 final energy-minimized conformers. The CYANA target function value was computed for the structures before energy minimization with AMBER.
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