TABLE 1.
NMR restraints and refinement statistics for structures of the WT and Arg555Trp mutant FAS1-4 domains. The values for the structure calculation with RDC’s are indicated in parenthesis.
| WT | Arg555Trp | |
|---|---|---|
| Distance restraints | ||
| Total | 1802 | 1943 |
| Intraresidue | 764 | 787 |
| Sequential | 376 | 403 |
| Medium range | 161 | 185 |
| Long range | 501 | 568 |
| Restraints per residue | 13 | 14 |
| Long-range restraints per residue | 3.7 | 4.2 |
| Dihedral angle constraints | ||
| φ,ψ | 2×117 | 2×117 |
| Average restraint violations per structure | ||
| Distance restraints (> 0.3 Å) | 2 (4) | 9 |
| Maximum violation (Å) | 1.0 (1.5) | 1.6 |
| Dihedral restraints (> 5°) | 0 (0.2) | 0.5 |
| Maximum violation (°) | − (12.4) | 7.6 |
| RDC restraints (> 1 Hz) | (3.8) | |
| Maximum violation (Hz) | (2.4) | |
| Average pairwise RMSD (Å)a | ||
| Residues 503–634 | ||
| Backbone atoms (N, C, C′) | 0.8 (0.7) | 0.7 |
| All heavy atoms | 1.5 (1.5) | 1.4 |
| All residues | ||
| Backbone atoms (N, C, C′) | 1.2 (1.2) | 1.0 |
| All heavy atoms | 1.7 (1.6) | 1.6 |
| RMS-deviations from idealized covalent geometry | ||
| Bond lengths (Å) | 0.005 | 0.006 |
| Bond angles (°) | 0.709 | 0.760 |
| Ramachandran analysis | ||
| Most favoured region (%) | 90.1 (89.7) | 86.4 |
| Additionally allowed region (%) | 8.3 (9.3) | 12.7 |
| Generously allowed region (%) | 1.3 (0.7) | 0.7 |
| Disallowed region (%) | 0.3 (0.3) | 0.3 |
a
Pairwise RMSD was calculated among 10 structures.