TABLE 3.
Input for the structure calculation and characterization of the bundle of 20 CYANA conformers of SLYFP NITK-LB2 (residues 1–42)
ali, aliphatic; aro, aromatic.
| Quantity | Valuea |
|---|---|
| NOE upper distance constraints | 665 |
| Intraresidual | 135 |
| Short range | 190 |
| Medium range | 159 |
| Long range | 181 |
| Number of long range/residue (6–42) | 5 |
| Number of assigned NOE peaks | |
| Three-dimensional 1H,1H NOESY-15N HSQC (%) | 80.3 |
| Three-dimensional 1H,1H NOESY-13C(ali) HSQC (%) | 86.6 |
| Three-dimensional 1H,1H NOESY-13C(aro) HSQC (%) | 87.6 |
| Residual NOE violations number ≥0.2 Å | 2 ± 1 |
| Residual target function value (Å2) | 1.33 ± 0.09 |
| Deviations from idealized geometry | |
| Bond length (Å) | 0.0128 ± 0.00 |
| Bond angle (°) | 1.009 ± 0.00 |
| r.m.s.d. from mean coordinates (Å) | |
| Backbone (6–42) | 0.35 ± 0.11 |
| All heavy atoms (6–42) | 0.70 ± 0.09 |
| Ramachandran plot statisticsb (6–42) | |
| Most favored and additional allowed regions (%) | 100 |
| Generously allowed regions (%) | 0.0 |
| Disallowed regions (%) | 0.0 |
a Except for the top nine entries, average values and standard deviations for the 20 CYANA conformers are given. The nine entries represent the output generated in the seventh cycle of the UNIO-ATNOS/CANDID with CYANA3.0 calculation. The numbers in parentheses indicate the residues for which the values were calculated.
b As determined by PROCHECK.