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Table 1 Constraints and structural statistics for ChaB

From: The solution structure of ChaB, a putative membrane ion antiporter regulator from Escherichia coli

Constraints used for structure calculation (all residues)

Total NOE constraints

 

2140

Intraresidue NOEs

(n = 0)

515

Sequential NOEs

(n = 1)

432

Medium Range NOEs

(n = 2,3,4)

379

Long Range NOEs

(n > 4)

486

Total Unambigous NOEs

 

1794

Ambiguous NOE restraints

 

346

Dihedral angle constraints

 

49

15N-1H residual dipolar couplings

 

58

Average RMSD to mean structure (Å) (residues 22–96)

Backbone atoms

 

0.397

All heavy (non-hydrogen atoms)

 

0.807

Average energy values (kcal mole -1 ) quoted for residues 1–96

Etotal

 

-332.42 ± 9.46

Ebond

 

11.93 ± 0.89

Eangle

 

84.06 ± 1.56

Eimproper

 

16.35 ± 0.58

EVdW

 

-515.11 ± 10.31

ENOE

 

41.39 ± 3.75

Edihedral

 

0.86 ± 0.21

Esani

 

28.09 ± 3.11

Deviation from idealised covalent geometry

Bonds (Å)

 

0.0028 ± 0.0001

Angles (°)

 

0.4470 ± 0.0042

Improper (°)

 

0.353 ± 0.006

RMSD from experimental data

Distance restraints (Å)

 

0.016 ± 0.0007

Dihedral angle restraints (°)

 

0.302 ± 0.094

Average Ramachandran statistics for 17 lowest energy structures (residues 22–96)

Residues in most favored regions

 

78.2%

Residues in additional allowed regions

 

8.6%

Residues in generously allowed regions

 

3.3%

Residues in disallowed regions

 

0.0%

Analysis of residual dipolar coupling

RMSD (Hz)

 

1.495 ± 0.097

Q-factor

 

0.138 ± 0.0059

Correlation coefficient

 

0.98