Table 1.
Input for the structure calculation and characterization of the energy-minimized NMR structure of CRT(189–288)
| Quantity | Value* |
|---|---|
| NOE upper distance limits | 2,023 |
| Dihedral angle constraints | 42 |
| Residual target function, Å2 | 1.76 ± 0.49 |
| Residual NOE violations | |
| Number ≥0.1 Å | 16 ± 4 |
| Maximum, Å | 0.15 ± 0.07 |
| Residual angle violations | |
| Number ≥2.0° | 2 ± 1 |
| Maximum, ° | 3.45 ± 0.66 |
| AMBER energies, kcal/mol | |
| Total | −2,787 ± 149 |
| van der Waals | −180 ± 15 |
| Electrostatic | −3,609 ± 144 |
| rmsd from ideal geometry | |
| Bond lengths, Å | 0.0079 ± 0.0002 |
| Bond angles, ° | 2.14 ± 0.07 |
| rmsd to the mean coordinates, ņ | |
| bb (219–258) | 0.69 ± 0.24 |
| bb (189–209, 262–284) | 1.01 ± 0.24 |
| ha (219–258) | 1.15 ± 0.24 |
| ha (189–209, 262–284) | 1.49 ± 0.23 |
*
Except for the top two entries, the average for the 20 energy-minimized conformers with the lowest residual dyana target function values and the standard deviation among them are given.
†
bb indicates the backbone atoms N, Cα, and C′; ha stands for “all heavy atoms.” The numbers in parentheses indicate the residues for which the rmsd was calculated.