Table 1.
Structural statistics for cytohesin-1 Sec7 domain
| 〈SA〉 | 〈SA〉r | |
|---|---|---|
| rmsd (Å) from experimental distance restraints | ||
| Interresidue long (581) | 0.012 ± 0.002 | 0.013 |
| Interresidue short (422) | 0.016 ± 0.001 | 0.014 |
| Interresidue sequential (576) | 0.012 ± 0.003 | 0.011 |
| Intraresidue (556) | 0.008 ± 0.002 | 0.005 |
| Hydrogen bonds (112) | 0.019 ± 0.002 | 0.018 |
| xplor energies (kcal mol−1)* | ||
| Etotal | 162.1 ± 4.3 | 150.3 |
| Ebonds | 7.1 ± 0.4 | 6.5 |
| Eangles | 98.5 ± 2.2 | 91.5 |
| Evdw | 28.7 ± 2.1 | 30.1 |
| Eimpr | 8.2 ± 0.7 | 7.0 |
| ENOE | 19.4 ± 2.7 | 15.2 |
| Ecdih | 0.08 ± 0.06 | 0.01 |
| EL-J | −1,062 ± 19 | −979 |
| Cartesian coordinate rmsd (Å)† | Backbone | All heavy |
| Protein (residues 60–245) | 1.0 ± 0.3 | 1.5 ± 0.3 |
| N-terminal domain (residues 60–135) | 0.7 ± 0.2 | 1.3 ± 0.2 |
| C-terminal domain (residues 136–245) | 0.8 ± 0.2 | 1.3 ± 0.2 |
〈SA〉 is the ensemble of 20 structures, 〈SA〉r is the energy-minimized mean atomic structure. rmsd, rms deviation.
*
Energies were calculated by using xplor as described in Materials and Methods. EL-J was not used during refinement, but is included here as an independent assessment of nonbonded geometry.
†
Atomic rmsd between the 20 NMR ensemble structures and the mean atomic structure coordinates after superposition of backbone heavy atoms (N, Cα, C′) or all nonhydrogen atoms.