Table 1.
Statistics of Ufcl NMR structures determination
| Conformationally-restricting distance constraints | |
| Intraresidue [i = j] | 707 |
| Sequential [(i - j) = l] | 944 |
| Medium Range [1 < (i - j) ≤ 5] | 808 |
| Long Range [(i - j) > 5] | 1099 |
| Total | 3558 |
| Number of dihedral angle constraints (Φ/Ψ) | 80 / 80 |
| Number of constraints per residue | 23 |
| Number of long-range constraints per residue | 6.5 |
| Completeness of stereospecific assignmentsa (βCH2/ Val and Leu isopropyl groups) |
58% /73% |
| CYANA target function [Å2] | 1.47 ± 0.10 |
| Average r.m.s.d. to the mean CNS NMR coordinates [Å] | |
| regular secondary structure elementsb, backbone heavy | 0.80 ± 0.14 |
| regular secondary structure elements, all heavy atoms | 1.26 ± 0.11 |
| regular secondary structure elementsb, backbone heavy, exclude αl | 0.73 ± 0.15 |
| regular secondary structure elements, all heavy atoms, excluding helix αl | 1.20 ± 0.12 |
| residues 3-159, backbone heavy atoms N, Cα, C' | 0.96 ± 0.13 |
| residues 3-159, all heavy atoms | 1.41 ± 0.12 |
| heavy atoms of best-defined SCc | 0.75 ± 0.11 |
| PROCHECK G-factorsd (raw/z-score) | NMRf |
X-ray |
|---|---|---|
| Φ and Ψ | −0.08/ 0.00 | −0.52/−1.73 |
| all dihedral angles | −0.14/−0.83 | −0.45/−2.66 |
| MOLPROBITY clash raw /Z scoree | 19.93/−1.89 | 34.65/−4.42 |
| R/P/F/DP scores (%)g | 95/95/95/82 |
| Ramachandran plot summary ordered residue ranges: 25-37, 45-65, 70-90 [%] | NMRf | X-ray |
|---|---|---|
| most favored regions | 92.6 | 86.6 |
| additionally allowed regions | 7.1 | 11.9 |
| generously allowed regions | 0.1 | 0.7 |
| disallowed regions |
0.1 |
0.7 |
| Average number of distance constraints violations per CNS conformer [Å] | ||
| 0.2 – 0.5 / > 0.5 | 0.3 / 0 | |
| Average number of dihedral-angle constraint violations per conformer [degrees] | ||
| > 10 | 0 |
Relative to pairs with non-degenerate chemical shifts.
For backbone heavy atoms of regular secondary structure elements: residues 4-12, 25-48, 121-127, 134-140, 142-155 (α-helices), and 54-59, 64-73, 76-85 (β-stands).
Residues: Residues with best defined side-chains, including residues 13, 14, 15, 16, 20, 22, 27, 28, 29, 38, 39, 40, 43, 45, 49, 63, 65, 66, 82, 84, 86, 87, 90, 91, 92, 94, 95, 97, 98, 100, 102, 115, 117, 124, 125, 126, 129, 134, 135, 136, 137, 139, 140, 144, 145, 146, 150, 151, 154.
Scores defined in Ref.[46].
Scores defined in Ref.[47].
NMR structure after CNS refinement in explicit water, and ProCheck scores shown for the NMR structures for only the ordered residues: 4-17, 22-52. 54-73, 76-97, 100-102, 115-159.
Scores defined in Ref.[48].