Table 1.
Input for the structure calculation and characterization of the bundle of 20 energy-minimized CYANA conformers representing the NMR structure of SRSF1-RRM2.
| Quantitya | SRSF1-RRM2 |
|---|---|
| NOE upper distance limits | 1414 |
| Intraresidual | 317 |
| Short range | 394 |
| Medium range | 204 |
| Long range | 499 |
| Dihedral angle constraints | 479 |
| Residual target function value (Å2) | 0.89 ± 0.13 |
| Residual NOE violations | |
| Number ≥ 0.1 A | 2 ± 2 |
| Maximum (Å) | 0.15 |
| Residual dihedral angle violations | |
| Number ≥ 2.5° | 1 ± 1 |
| Maximum (°) | 0.98 |
| Amber energies (kcal/mol) | |
| Total | −2880 ± 132 |
| Van der Waals | −251 ± 12 |
| Electrostatic | −4075 ± 178 |
| RMSD from ideal geometry | |
| Bond lengths (Å) | 0.0078 ± 0.0001 |
| Bond angles (°) | 1.66 ± 0.007 |
| RMSD to the mean co-ordinates (Å)b | |
| bb (120 195) | 0.68 ± 0.13 |
| ha (120 195) | 1.51 ± 0.14 |
| Ramachandron plot statistics (%) c | |
| Most favoured regions | 82.1 |
| Additional allowed regions | 11.3 |
| Generously allowed regions | 5.1 |
| Disallowed regions | 1.5 |
a
Except for the top six entries, which describe the input generated in the final cycle of the ATNOS/CANDID/CYANA calculation, the last entries refer to the 20 best CYANA conformers after energy minimization with OPALp (see text). Where applicable, the average value for the bundle of 20 conformers and the standard deviation are given.
b
bb indicates the backbone atoms N, Cα, and C′; ha stands for all heavy atoms. Numbers in parentheses indicate the residues for which the RMSD was calculated
c
As determined by PROCHECK 46