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 | 3.65 | ||
| 0.2 - 0.5 Å | 1.8 | ||
| > 0.5 Å | 1.1 | ||
| RMS of distance violation / constraint | 0.04 Å | ||
| Maximum distance violation d | 0.92 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 0.05 | ||
| > 10 ° | 1.65 | ||
| RMS of dihedral angle violation / constraint | 6.59 ° | ||
| Maximum dihedral angle violation d | 64.70 ° | ||
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 1.2 Å | 0.5 Å | 0.5 Å |
| All heavy atoms | 1.9 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) | -0.41 | N/A | -1.30 |
| Procheck G-factor e (all dihedral angles) | -0.03 | N/A | -0.18 |
| Verify3D | 0.24 | 0.0363 | -3.53 |
| ProsaII (-ve) | 0.42 | 0.0533 | -0.95 |
| MolProbity clashscore | 5.07 | 2.6642 | 0.66 |
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 91.1% | ||
| Additionally allowed regions | 8.5% | ||
| Generously allowed regions | 0.3% | ||
| Disallowed regions | 0.1% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 95.7% | ||
| Allowed regions | 3.9% | ||
| Disallowed regions | 0.4% |