Table 1.
NOE distance constraints: | |
Short-range, |i − j| ≤1 | 1392 |
Medium-range, 1 < |i − j| < 5 | 539 |
Long-range, |i −j| ≥5 | 1112 |
Total | 3043 |
Maximal violation | 0.14 Å |
Number of violations > 0.2 Å | 0 |
Final CYANA target function value | 0.74 Å2 |
AMBER energy | −5021 kcal/mol |
RMS deviations from ideal geometry: | |
Bond lengths | 0.014 Å |
Bond angles | 1.80° |
RMSD to mean coordinates: | |
Backbone N, Ca, C′of residues 7–125 | 0.43 Å |
All heavy atoms of residues 7–125 | 0.84 Å |
PROCHECK Ramachandran plot statistics: | |
Most favorable regions | 78.6% |
Additional allowed regions | 20.9% |
Generously allowed regions | 0.4% |
Disallowed regions | 0.1% |
Average values over the 20 final energy-minimized CYANA conformers. The final CYANA target function value was computed for the structure before energy minimization with OPALp.