Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 822 | ||
| intra-residue [i = j] | 249 | ||
| sequential [| i - j | = 1] | 204 | ||
| medium range [1 < | i - j | < 5] | 11 | ||
| long range [| i - j | ≥ 5] | 358 | ||
| NOE constraints per restrained residue b | 13.0 | ||
| Hydrogen bond constraints: | |||
| Total | 40 | ||
| long range [| i - j | ≥ 5] | 36 | ||
| Dihedral-angle constraints: | 152 | ||
| Total number of restricting constraints b | 1014 | ||
| Total number of restricting constraints per restrained residue b | 16.1 | ||
| Restricting long-range constraints per restrained residue b | 6.3 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 1.1 | ||
| 0.2 - 0.5 Å | 0.2 | ||
| > 0.5 Å | 0 | ||
| RMS of distance violation / constraint | 0.01 Å | ||
| Maximum distance violation d | 0.26 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 4.05 | ||
| > 10 ° | 0 | ||
| RMS of dihedral angle violation / constraint | 0.41 ° | ||
| Maximum dihedral angle violation d | 6.20 ° | ||
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 2.7 Å | 0.5 Å | 0.5 Å |
| All heavy atoms | 3.5 Å | 0.9 Å | 0.9 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | -0.77 | N/A | -2.71 |
| Procheck G-factor e (all dihedral angles) | -0.47 | N/A | -2.78 |
| Verify3D | 0.28 | 0.0244 | -2.89 |
| ProsaII (-ve) | 0.19 | 0.0575 | -1.90 |
| MolProbity clashscore | 21.43 | 3.5167 | -2.15 |
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 85.4% | ||
| Additionally allowed regions | 14.5% | ||
| Generously allowed regions | 0.1% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 95.9% | ||
| Allowed regions | 4% | ||
| Disallowed regions | 0.1% |