Table 1. Refinement statistics for 3′SLa.
Number of distance restraints | ||
Non-exchangeableb | 140 | |
Exchangeable | 56 | |
Hydrogen bondsc | 4 | |
Total | 200 | |
Per residue | 10.0 | |
Conformational energy (kcal/mol)d | –161.0 ± 3.8 | |
Residual distance deviation (Å)e | 0.10 ± 0.01 | |
NOE-based Rx factor (×102) (80 ms data set) | ||
Intra-residue | 4.99 ± 0.23 | |
Inter-residue | 7.57 ± 0.33 | |
Total | 6.02 ± 0.14 | |
NOE-based Rx factor (×102) (400 ms data set) | ||
Intra-residue | 5.69 ± 0.23 | |
Inter-residue | 6.71 ± 0.31 | |
Total | 6.16 ± 0.20 | |
Number of restraints violated by >0.5 Åf | ||
Stem residues | 2.2 | |
Terminal residues | 2.4 | |
Loop residues | 6.0 | |
Pairwise atomic RMSD (Å)g | ||
All residues | 2.08 ± 0.78 | |
Residues 3–20 | 1.00 ± 0.44 | |
Loop residues 9–14 | 0.65 ± 0.22 | |
Stem residues 3–8 and 15–20 | 0.49 ± 0.15 |
aAverage values ± SD (where appropriate) calculated for the 10 final structures.
bQuantitative distance restraints calculated with MARDIGRAS, as described in the text, with an average flat-well width of 0.67 Å.
cIncludes both proton to heavy atom and heavy atom to heavy atom distances.
dAccording to the miniCarlo force field.
eAverage distance restraint deviation between the actual distance and the closest of the upper and lower bounds.
fAverage number per structure.
gIncluding all atoms.