Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 1769 | ||
| intra-residue [i = j] | 500 | ||
| sequential [| i - j | = 1] | 412 | ||
| medium range [1 < | i - j | < 5] | 87 | ||
| long range [| i - j | ≥ 5] | 770 | ||
| NOE constraints per restrained residue b | 28.1 | ||
| Hydrogen bond constraints: | |||
| Total | 80 | ||
| long range [| i - j | ≥ 5] | 72 | ||
| Dihedral-angle constraints: | 152 | ||
| Total number of restricting constraints b | 2001 | ||
| Total number of restricting constraints per restrained residue b | 31.8 | ||
| Restricting long-range constraints per restrained residue b | 13.4 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 4.9 | ||
| 0.2 - 0.5 Å | 0.6 | ||
| > 0.5 Å | 0.5 | ||
| RMS of distance violation / constraint | 0.02 Å | ||
| Maximum distance violation d | 0.84 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 3 | ||
| > 10 ° | 2.4 | ||
| RMS of dihedral angle violation / constraint | 2.30 ° | ||
| Maximum dihedral angle violation d | 43.60 ° | ||
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 2.9 Å | 0.4 Å | 0.3 Å |
| All heavy atoms | 3.7 Å | 0.7 Å | 0.6 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | -0.60 | N/A | -2.05 |
| Procheck G-factor e (all dihedral angles) | -0.17 | N/A | -1.01 |
| Verify3D | 0.34 | 0.0348 | -1.93 |
| ProsaII (-ve) | 0.34 | 0.1054 | -1.28 |
| MolProbity clashscore | 5.75 | 2.4462 | 0.54 |
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 86.7% | ||
| Additionally allowed regions | 13.3% | ||
| Generously allowed regions | 0.0% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 98.9% | ||
| Allowed regions | 1.1% | ||
| Disallowed regions | 0% |