Table 1. Structural statistics for FKBP25.
| Number of NOE constraints | |
|---|---|
| All | 5835 |
| Intra residues |i-j| = 0 | 1008 |
| Sequential, |i-j| = 1 | 1568 |
| Medium-range, 1<|i-j|<5 | 1011 |
| Long-range, |i-j|> = 5 | 2248 |
| Number of hydrogen bond constraints | 136 |
| Number of dihedral angle constraints | 281 |
| Number of RDC constraints (1DHN) | 128 |
| Number of constraint violations (>0.5Å) | 0 |
| Number of angle violations (>5°) | 0 |
| Number of RDC violations (>1.0Hz) | 0 |
| CNS energy (kcal.mol-1) | |
| Etotal | 133.58 ± 1.58 |
| ENOE | 6.73 ± 0.53 |
| Ecdih | 0.62 ± 0.14 |
| Ebond + Eangle + Eimproper | 91.86 ± 1.40 |
| Evdw | 33.29 ± 1.41 |
| RMSD for Residue 2–73,109–223 to mean (excluding flexible loop 74–108)1 | |
| Backbone | 0.67 ± 0.25Å |
| Heavy Atoms | 1.01 ± 0.26Å |
| RMSD for N-terminal helix-loop-helix domain (2–73)1 | |
| Backbone | 0.55 ± 0.13Å |
| Heavy atoms | 0.86 ± 0.16Å |
| RMSD for C-terminal FK506 binding domain (109–223)1 | |
| Backbone | 0.60 ± 0.32Å |
| Heavy atoms | 1.00 ± 0.34Å |
| Ramachandran plot (excluding flexible loop 74–108)2 | |
| Most favored regions | 83.1% |
| Additionally allowed regions | 14.5% |
| Generously allowed regions | 2.4% |
| Disallowed regions | 0.0% |
1Number of structures used in RMSD calculation was 20.
2Ramachandran analysis was performed using PROCHECK-NMR program.