Table 3. Parameters for structure calculation and characterization of 20 lowest energy minimized NMR conformers of oxidised KpDsbA (1─188).
| Quantity a | Value |
|---|---|
| NOE upper distance limits | 3859 |
| intraresidual | 813 |
| short-range | 1052 |
| medium-range | 969 |
| long-range | 1025 |
| Residual target function value [Å2] | 3.3 ± 0.2 |
| Residual NOE violations | |
| number ≥ 0.1 Å | 36.8 ± 7.5 |
| maximum [Å] | 0.16 ± 0.11 |
| Residual dihedral angle violations | |
| number ≥ 2.5° | 1.1 ± 0.6 |
| maximum [°] | 4.2 ± 3.2 |
| AMBER energies [kcal/mol] | |
| total | -7513 ± 381 |
| van der Waals | -562 ± 213 |
| electrostatic | -8402 ± 159 |
| RMSD from mean coordinatesb [Å] | |
| For well-defined regions (1-15,24-187) | |
| backbone | 0.67 ± 0.17 |
| heavy atoms | 1.03 ± 0.13 |
| For TRX domain (1-15, 24-62,146-187) | |
| backbone | 0.55 ± 0.12 |
| heavy atoms | 0.99 ± 0.11 |
| For helical domain (67-142) | |
| backbone | 0.44 ± 0.08 |
| heavy atoms | 0.81 ± 0.09 |
| Ramachandran plot statisticsc | |
| most favoured regions [%] | 77.7 |
| additional allowed regions [%] | 19.6 |
| generously allowed regions [%] | 1.2 |
| disallowed regions [%] | 1.5 |
a Except for the top five entries (those relating to NOEs), average values and standard deviations for the 20 energy-minimized conformers are given. The top six entries represent the output generated in the final cycle of the UNIO-ATNOS/CANDID-CYANA3.0 calculation. b The numbers in parentheses indicate the residues for which the RMSD was calculated. c As determined by PROCHECK.