Table 13 Number of NOE distance bound violations in four X-ray crystal structures, in the four unrestrained MD simulations starting from these, and in the 3J-coupling time-averaging local-elevation restrained MD simulations starting from the 2VB1 X-ray crystal structure and using different sets of backbone and side-chain restraints. Number of NOE distance bounds: 1630, see Table S1 in Supporting Information

From: On the use of 3J-coupling NMR data to derive structural information on proteins

Structure or simulation Size of NOE distance bound violation (in nm)
0.05–0.1 0.1–0.15 0.15–0.2 0.2–0.25 0.25–0.3  > 0.3
X-ray_2VB1 21 7 5 0 0 0
X-ray_4LZT 20 7 4 0 0 0
X-ray_1IEE 20 7 5 0 0 0
X-ray_1AKI 15 10 4 0 0 0
MD_2VB1 44 18 11 5 3 5
MD_4LZT 41 13 13 5 3 5
MD_1IEE 43 20 13 8 3 5
MD_1AKI 44 15 14 2 3 8
MD_2VB1_bb1 + bb2 38 20 10 4 1 7
MD_2VB1_sc1 36 19 11 5 1 1
MD_2VB1_sc1 + sc2 46 24 10 5 2 8
MD_2VB1_bb1 + bb2 + sc1 + sc2 30 11 5 3 2 2