TABLE 3.
Structural statistics
| Parameter (unit)a | Value (mean ± SD) for structureb:
|
|
|---|---|---|
| SA | <SA>r | |
| RMSD from distance restraints (Å) | ||
| All (358) | 0.021 ± 0.001 | 0.021 |
| Intraresidue (73) | 0.014 ± 0.004 | 0.012 |
| Interresidue sequential (123) | 0.020 ± 0.001 | 0.021 |
| Medium range (29) | 0.015 ± 0.001 | 0.013 |
| Long range (106) | 0.028 ± 0.002 | 0.028 |
| H bond (27) | 0.000 ± 0.000 | 0.000 |
| RMSD from dihedral restraints (185) | 0.13 ± 0.01 | 0.12 |
| RMSD from J coupling restraints (Hz) (60) | 0.82 ± 0.02 | 0.82 |
| H bond restraints, avg (Å/°)c (27) | 2.2 ± 0.1, 13.4 ± 5.8 | 2.2 ± 0.1, 13.6 ± 6.2 |
| H bond restraints, minimum-maximum (Å/°) | 1.94-2.47, 4.5-27.6 | 1.92-2.42, 2.6-27.2 |
| Deviations from ideal covalent geometry | ||
| Bonds (Å [10−3]) | 5.81 ± 0.03 | 5.79 |
| Angles (°) | 0.644 ± 0.003 | 0.641 |
| Impropers (°) | 1.48 ± 0.03 | 1.48 |
| Ramachandran map regionsd (%) | 93.7/6.1/0.1/0.1 | 90.6/9.4/0.0/0.0 |
Numbers in parentheses indicate the number of restraints of each type.
SA, the set of 21 final simulated annealing structures; <SA>, the mean structure calculated by averaging the coordinates of SA structures after fitting over secondary structure elements; <SA>r, the structure obtained by regularizing the mean structure under experimental restraints.
Hydrogen bonds were restrained by treating them as pseudocovalent bonds (see Materials and Methods). The average and the minimum and maximum for distances and acceptor antecedent angles are stated for restrained hydrogen bonds.
Determined using the program PROCHECK (24). Percentages are for residues in allowed/additionally allowed/generously allowed/disallowed regions of the Ramachandran map.