Table 1.
Statistics derived from Cyana for the structure of holo and (S)-hydroxyl-methylglutaryl (HMG)-ACPI
| NMR restraints | Holo | HMG | Structural statistics | Holo | HMG |
|---|---|---|---|---|---|
| Number of peaks | Restraint violations | ||||
| 13C NOESY-HSQC | 5260 | 5078 | Max. Dihedral angle restraint violations | / | / |
| 15N NOESY-HSQC | 1557 | 1557 | (Max. distance restraint violations (A) | 0.12 | 0.21 |
| 13CArom NOESY-HSQC | 58 | 57 | Cyana target function value (Å2) | 2.42 | 1.56 |
| Hydroxy-methyl-glutaryl | |||||
| Intramolecular NOEs | - | 86 | |||
| Intermolecular NOEs | - | 37 | |||
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| Precision for residues 1950-2033 | |||||
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| Total NOE | 2866 | 2923 | R.m.s.d to mean coordinates (Å) | ||
| Short range ∣i-j∣<=1 | 1307 | 1349 | Heavy atoms | 0.54 ± 0.06 | 1.01 ± 0.29 |
| Medium-range 1<∣i-j∣<5 | 826 | 819 | Backbone | 0.24 ± 0.04 | 0.11 ± 0.02 |
| Long range ∣i-j∣>=5 | 734 | 755 | Ramachandran plot staistics (%) | ||
| Hydrogen bonds | - | most favored | 88.6 | 87.1 | |
| additionally allowed | 11.4 | 12.9 | |||
| Dihedral angle | generously allowed | 0 | 0 | ||
| Talos+ φ/ψ | 162 | 162 | disallowed | 0 | 0 |