Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 445 | ||
| intra-residue [i = j] | 1 | ||
| sequential [| i - j | = 1] | 140 | ||
| medium range [1 < | i - j | < 5] | 89 | ||
| long range [| i - j | ≥ 5] | 215 | ||
| NOE constraints per restrained residue b | 9.7 | ||
| Hydrogen bond constraints: | |||
| Total | 20 | ||
| long range [| i - j | ≥ 5] | 17 | ||
| Dihedral-angle constraints: | 43 | ||
| Total number of restricting constraints b | 508 | ||
| Total number of restricting constraints per restrained residue b | 11.0 | ||
| Restricting long-range constraints per restrained residue b | 5.0 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 3.85 | ||
| 0.2 - 0.5 Å | 0.15 | ||
| > 0.5 Å | 0 | ||
| RMS of distance violation / constraint | 0.02 Å | ||
| Maximum distance violation d | 0.40 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 2.15 | ||
| > 10 ° | 3 | ||
| RMS of dihedral angle violation / constraint | 22.28 ° | ||
| Maximum dihedral angle violation d | 149.30 ° | ||
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 1.2 Å | 0.6 Å | 0.6 Å |
| All heavy atoms | 1.9 Å | 1.1 Å | 1.1 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | -0.75 | N/A | -2.64 |
| Procheck G-factor e (all dihedral angles) | -0.60 | N/A | -3.55 |
| Verify3D | 0.21 | 0.0405 | -4.01 |
| ProsaII (-ve) | 0.33 | 0.0606 | -1.32 |
| MolProbity clashscore | 27.60 | 4.8827 | -3.21 |
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 84.1% | ||
| Additionally allowed regions | 13.6% | ||
| Generously allowed regions | 2.2% | ||
| Disallowed regions | 0.1% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 92.8% | ||
| Allowed regions | 5.6% | ||
| Disallowed regions | 1.6% |