NMR restraints and structural statistics for HEB-PCET/KIX complex
| Restraints used for structure calculation . | Values . |
|---|---|
| Distance restraints | |
| Sequential | KIX: 375; HEB-PCET: 43 |
| Medium range (1 < i-j ≤ 5) | KIX: 352; HEB-PCET: 8 |
| Long range ( i-j > 5) | KIX: 184; HEB-PCET: 0 |
| Intermolecular | 56 |
| Total | 1018 |
| Dihedral angle restraints* | |
| Φ | KIX: 64; HEB-PCET: 11 |
| Ψ | KIX: 64; HEB-PCET: 11 |
| Total | 150 |
| RMS deviations for constraints | |
| Distance constraints, Å | 0.0163 ± 0.0007 |
| Dihedral angles, degrees | 0.30 ± 0.06 |
| RMS deviations from covalent geometry | |
| Bond lengths, Å | 0.0018 ± 0.000 05 |
| Bond angles, degrees | 0.35 ± 0.01 |
| Ramachandran statistics,†% | |
| Residues in most favorable regions | 87.8 |
| Residues in additional allowed regions | 10.1 |
| Residues in generously allowed regions | 1.0 |
| Residues in disallowed regions | 1.0 |
| RMS deviations of ordered regions from mean structure, Å | KIX (589-669), HEB-PCET (16-26) |
| Backbone atoms | 0.62 ± 0.09 |
| All heavy atoms | 1.07 ± 0.08 |
| Restraints used for structure calculation . | Values . |
|---|---|
| Distance restraints | |
| Sequential | KIX: 375; HEB-PCET: 43 |
| Medium range (1 < i-j ≤ 5) | KIX: 352; HEB-PCET: 8 |
| Long range ( i-j > 5) | KIX: 184; HEB-PCET: 0 |
| Intermolecular | 56 |
| Total | 1018 |
| Dihedral angle restraints* | |
| Φ | KIX: 64; HEB-PCET: 11 |
| Ψ | KIX: 64; HEB-PCET: 11 |
| Total | 150 |
| RMS deviations for constraints | |
| Distance constraints, Å | 0.0163 ± 0.0007 |
| Dihedral angles, degrees | 0.30 ± 0.06 |
| RMS deviations from covalent geometry | |
| Bond lengths, Å | 0.0018 ± 0.000 05 |
| Bond angles, degrees | 0.35 ± 0.01 |
| Ramachandran statistics,†% | |
| Residues in most favorable regions | 87.8 |
| Residues in additional allowed regions | 10.1 |
| Residues in generously allowed regions | 1.0 |
| Residues in disallowed regions | 1.0 |
| RMS deviations of ordered regions from mean structure, Å | KIX (589-669), HEB-PCET (16-26) |
| Backbone atoms | 0.62 ± 0.09 |
| All heavy atoms | 1.07 ± 0.08 |
Backbone dihedral angle restraints generated with TALOS for residues in helical regions when 9 of 10 predictions fell in the same region of the Ramachandran plot. The resulting Φ and Ψ angles were restricted to ± 15 degrees or the error from the TALOS output, whichever was greater.
Ramachandran statistics generated with PROCHECK-NMR