Table 1.
Experimental constraints used for structure calculations and structural statistics for the ensemble of 10 best structures for apo and holo FABP1
| Apo FABP1 | Holo FABP1 | |
|---|---|---|
| Chemical shift assignments (2–127)% | ||
| All atoms | 97.2 | 97.3 |
| Backbone atoms (HN, N, Hα1, Hα2, Cα) | 100 | 100 |
| Side-chain protons | 95.2 | 95.2 |
| Chemical shift agreement (%) | ||
| 3D 15N-edited (1H,1H) NOESY | 91.08 | 90.86 |
| 3D 13Cali-edited (1H,1H) NOESY | 90.42 | 86.65 |
| 3D 13Caro-edited (1H,1H) NOESY | 80 | 84.62 |
| NOE upper distance limitsa | ||
| No. of NOEs | 3098 | 2553 |
| Intra-residual (|i − j| = 0) | 762 | 671 |
| Short-range (|i − j| = 1) | 806 | 666 |
| Medium-range (2 ⩽ |i − j| < 6) | 483 | 373 |
| Long-range (|i − j| ≥ 6) | 1047 | 843 |
| Dihedral and hydrogen bond restraints | ||
| Φ and ψ | 208 | 202 |
| Hydrogen bond | 60 | 58 |
| CYANA target function (Å2) | ||
| Cycle 1 | 94.73 ± 1.28 | 130.83 ± 3.81 |
| Cycle 7 | 2.68 ± 0.44 | 3.15 ± 0.52 |
| Residual NOE violations (OPALp) | ||
| Number (≥0.1 Å) | 21 ± 3 | 21 ± 5 |
| Maximum (Å) | 0.02 ± 0.01 | 0.02 ± 0.01 |
| Residual dihedral angle violations (OPALp) | ||
| Number (≥2.5°) | 1 ± 1 | 2 ± 1 |
| Maximum (°) | 3.3 ± 0.9 | 3.5 ± 1.6 |
| RMSD with respect to mean coordinates (Å) | ||
| Backbone atoms (2–127) | 0.31 ± 0.03 | 0.47 ± 0.06 |
| All heavy atoms (2–127) | 0.68 ± 0.04 | 0.81 ± 0.05 |
| Ramachandran statisticsb | ||
| Favored (%) | 94 | 92 |
| Allowed (%) | 6 | 8 |
a NOE upper distances were analyzed by CYANA3.0.
b Data were determined by Molprobity.