Table 1.
NMR constraints and structure statistics | hMYDGF |
---|---|
Distance constraints | |
Total NOE | 3703 |
Short-range (|i – j| ≤ 1) | 2932 |
Medium-range (1 < |i – j| ≤ 5) | 151 |
Long-range (|i – j| > 5) | 620 |
Hydrogen bonds | 28 |
Dihedral angle restraints | |
Total | 239 |
ϕ | 117 |
ψ | 122 |
Structure statisticsa | |
Violations | |
Distance constraints (>0.5 Å) | 0 |
Dihedral angle constraints (>5°) | 0 |
Van der Waals (>0.2 Å) | 0 |
Average pairwise RMSDb (Å) | |
Heavy | 1.30 ± 0.09 |
Backbone | 0.72 ± 0.07 |
Xplor-NIH pseudopotential energy (kJ mol−1) | 5481 |
MOLPROBITY mean score/clash score | 2.10/11.21 |
MOLPROBITY Ramachandran plot summaryb (%) | |
Favored regions | 95.7 |
Allowed regions | 4.3 |
Disallowed regions | 0.0 |
aStructure statistics were calculated using the 20 lowest pseudo-potential energy conformers out of the 100 total calculated conformers. The average pairwise RMSD was calculated against the lowest-energy conformer. bRMSD and Ramachandran statistics were obtained using ordered hMYDGF residues P35-A126 and D133-A168 as defined by CYRANGE