|
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
|
- Structure quality indicator changes for the original NMR structures from the PDB (left of /) to the structures recalculated using the ACPYPE parameters for the ligand (right of /). RMSD values are the average pairwise between all structures in the ensemble.
