Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 1059 | ||
| intra-residue [i = j] | 164 | ||
| sequential [| i - j | = 1] | 237 | ||
| medium range [1 < | i - j | < 5] | 200 | ||
| long range [| i - j | ≥ 5] | 458 | ||
| NOE constraints per restrained residue b | 8.5 | ||
| Hydrogen bond constraints: | |||
| Total | 66 | ||
| long range [| i - j | ≥ 5] | 36 | ||
| Dihedral-angle constraints: | 111 | ||
| Total number of restricting constraints b | 1236 | ||
| Total number of restricting constraints per restrained residue b | 10.0 | ||
| Restricting long-range constraints per restrained residue b | 4.0 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 2.65 | ||
| 0.2 - 0.5 Å | 0.6 | ||
| > 0.5 Å | 1.15 | ||
| RMS of distance violation / constraint | 0.01 Å | ||
| Maximum distance violation d | 94.99 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 0.85 | ||
| > 10 ° | 0.35 | ||
| RMS of dihedral angle violation / constraint | 0.91 ° | ||
| Maximum dihedral angle violation d | 20.90 ° | ||
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 5.0 Å | 0.6 Å | 0.6 Å |
| All heavy atoms | 5.5 Å | 1.0 Å | 1.0 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | -0.13 | N/A | -0.20 |
| Procheck G-factor e (all dihedral angles) | 0.06 | N/A | 0.35 |
| Verify3D | 0.42 | 0.0193 | -0.64 |
| ProsaII (-ve) | 0.40 | 0.0548 | -1.03 |
| MolProbity clashscore | 4.70 | 1.3758 | 0.72 |
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 94.9% | ||
| Additionally allowed regions | 5.1% | ||
| Generously allowed regions | 0.0% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 98.4% | ||
| Allowed regions | 1.5% | ||
| Disallowed regions | 0.1% |