NMR restraints
Total distance restraints | 937 |
| Per residue | 9.6 |
| Short-range, |i – j| less than or equal to 1 | 500 |
| Medium-range, |i – j| between 1 and 5 | 68 |
| Long-range, |i – j| greater than or equal to 5 | 369 |
| Violation statistics | |
| Average AMBER energy, kcal mol-1 | –3115.0 ± 56.5 |
| Average restraint violation energy, kcal mol-1 | 20.54 ± 5.19 |
| Maximum NOE restraint violation, Å | 0.53 |
| No. NOE violations greater than 0.3 Å | 0.5 ± 0.5 |
| Average RMS deviations from ideal covalent geometry | |
| Bonds, Å | 0.0116 ± 0.0004 |
| Angles, ° | 2.46 ± 0.09 |
| Ramachandran diagram, % | |
| Most favored | 74.4 |
| Additionally allowed | 22.6 |
| Generously allowed | 2.4 |
| Disallowed | 0.6 |
| Ramachandran Z score | –0.510 |
| Atomic coordinate RMSDs, Å | |
| Residues 1868-1954 | |
| Backbone | 0.92 ± 0.20 |
| Heavy atom | 1.33 ± 0.19 |
| Residues 1868-1890, 1899-1911, 1919-1954 | |
| Backbone | 0.56 ± 0.08 |
| Heavy atom | 0.94 ± 0.07 |
Total distance restraints | 937 |
| Per residue | 9.6 |
| Short-range, |i – j| less than or equal to 1 | 500 |
| Medium-range, |i – j| between 1 and 5 | 68 |
| Long-range, |i – j| greater than or equal to 5 | 369 |
| Violation statistics | |
| Average AMBER energy, kcal mol-1 | –3115.0 ± 56.5 |
| Average restraint violation energy, kcal mol-1 | 20.54 ± 5.19 |
| Maximum NOE restraint violation, Å | 0.53 |
| No. NOE violations greater than 0.3 Å | 0.5 ± 0.5 |
| Average RMS deviations from ideal covalent geometry | |
| Bonds, Å | 0.0116 ± 0.0004 |
| Angles, ° | 2.46 ± 0.09 |
| Ramachandran diagram, % | |
| Most favored | 74.4 |
| Additionally allowed | 22.6 |
| Generously allowed | 2.4 |
| Disallowed | 0.6 |
| Ramachandran Z score | –0.510 |
| Atomic coordinate RMSDs, Å | |
| Residues 1868-1954 | |
| Backbone | 0.92 ± 0.20 |
| Heavy atom | 1.33 ± 0.19 |
| Residues 1868-1890, 1899-1911, 1919-1954 | |
| Backbone | 0.56 ± 0.08 |
| Heavy atom | 0.94 ± 0.07 |
Where applicable, values are ± SD.
i – j indicates the difference of residue numbers in protein sequence; RMSD, root mean square deviation.