Table 1. Summary of conformational constraints and statistics for the 20 accepted NMR structures of the human INI1/SNF5 RPT1 domain.
Structural constraints | |
Intraresidue | 663 |
Sequential | 393 |
Medium-range (2 < |i − j| < 4) | 421 |
Long-range (|i − j| > 4) | 539 |
Dihedral angle constraints | 21 |
TALOS constraintsa | 124 |
Distance constraints for 38 hydrogen bonds | 76 |
Total | 2237 |
Statistics for accepted structures | |
Statistical parameters (±SD) | |
RMS deviation for distance constraints | 0.0070 ± 0.0004 Å |
RMS deviation for dihedral constraints | 0.342 ± 0.024° |
Mean CNS energy term (kcal·mol−1 ± SD) | |
E (overall) | 80.61 ± 4.31 |
E (van der Waals) | 19.87 ± 1.35 |
E (distance constraints) | 7.69 ± 0.91 |
E (dihedral and TALOS constraints) | 2.07 ± 0.28 |
RMS deviations from the ideal geometry (SD) | |
Bond lengths | 0.0015 ± 0.0001 Å |
Bond angles | 0.356 ± 0.0078° |
Improper angles | 0.250 ± 0.009° |
Average atomic RMSD from the mean structure (SD) | |
Residues 184–249 (backbone)b | 0.237 ± 0.053 Å |
Residues 184–249 (all heavy atoms)c | 0.720 ± 0.062 Å |
Structural qualityd | |
Residues in most favored region of Ramachanran Plot | 88.4% |
Residues in additional allowed region of Ramachandran Plot | 10.4% |
Residues in generously allowed region of Ramachandran Plot | 1.2% |
Residues in disallowed region of Ramachandran Plot | 0.0% |
PDB code | 5L7B |
Dihedral angles are estimated using TALOS+-based chemical shifts of backbone atoms of each amino acid.
Backbone heavy atoms include backbone N, Ca, CO.
Heavy atoms include both backbone and side chain non-hydrogen atoms.
Statistics are for residues 184–259.