Table 1 Original NMR x ACPYPE
Comparison data | [PDB:1BVE] | [PDB:1IKU] | [PDB:1JKN] | [PDB:2JN3] | [PDB:2K0G] |
|---|---|---|---|---|---|
PDB ligand code | DMP | MYR | ATP | JN3 | CMP |
RMSD backbone (Å) | 1.16/1.16 | 1.52/2.53 | 0.97/1.56 | 0.47/1.55 | 2.24/2.30 |
all atoms (Å) | 1.88/2.04 | 2.23/ 3.33 | 1.60/2.38 | 1.39/2.40 | 2.53/2.79 |
Ramachandran core (%) | 71.9/88.5 | 79.9/79.4 | 82.4/84.8 | 84.9/72.9 | 90.6/87.1 |
allowed (%) | 24.7/9.8 | 17.6/16.4 | 16.9/12.7 | 13.6/22.3 | 8.9/12.1 |
generous (%) | 2.9/1.1 | 2.1/2.5 | 0.5/1.9 | 1.4/2.9 | 0.5/0.3 |
disallowed (%) | 0.5/0.6 | 0.4/ 1.6 | 0.2/0.7 | 0.0/2.2 | 0.0/0.5 |
NOE completeness (%) | 41.3/45.9 | 51.7/55.8 | 53.6/55.4 | 44.9/45.3 | 49.6/50.4 |
CING ROG score green (%) | 25/15 | 78/133 | 56/83 | 74/75 | 52/70 |
orange (%) | 29/25 | 51/43 | 53/49 | 28/36 | 47/48 |
red (%) | 46/60 | 60/13 | 57/34 | 25/16 | 44/25 |