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 |