Table 1.
NMR and refinement statistics for the W184A/M185A-CA structures
|
| |
| NMR distance and dihedral constraints | |
| Distance constraints | |
| Total NOE | 3052 |
| Intra-residue | 1005 |
| Inter-residue | |
| Sequential (|i – j| = 1) | 907 |
| Medium-range (|i – j| < 4) | 720 |
| Long-range (|i – j| > 5) | 420 |
| Hydrogen bonds | 190 |
| Total dihedral angle restraints | |
| θ | 192 |
| ψ | 193 |
| ω | 1 |
| Structure statistics | |
| Violations (mean and s.d.) | |
| Distance constraints (>0.1Å) | 4 (+/− 3) |
| Dihedral angle constraints (>5.0°) | 0 |
| Max. dihedral angle violation (°) | 2.70 (+/− 0.10) |
| Max. distance constraint violation (Å) | 0.16 (+/− 0.05) |
| Average Target function | 1.93 |
| Average pairwise r.m.s. deviation** (Å) | |
| NTD/CTD domains1 | |
| Heavy | 1.84 (+/−0.21), 1.53 (+/− 0.24) |
| Backbone | 1.57 (+/− 0.24), 1.01 +/− 0.22) |
| NTD/CTD cores2 | |
| Heavy | 1.17 (+/−0.19), 1.06 (+/− 0.16) |
| Backbone | 0.71 (+/− 0.20), 0.53 (+/− 0.16) |
| Comparison of HIV1 W184A/M185A-CA with other similar structures (Å) | ||||
|---|---|---|---|---|
| NTD3 | NTD (all helices) | CTD4 | CTD (all helices)5 | |
| HIV1-CA NTD (NMR (16)) | 1.58 | 1.75 | - | |
| HIV1-CA CTD (NMR (20)) | - | - | 1.17 | 1.27 |
| HIV1-CA (Crystal (24)) | 1.81 | 1.77 | 1.69 | 1.83 |
| HIV1-CA NTD (Crystal(17)) | 1.85 | 1.82 | ||
| HIV1-CA CTD (2KOD(8)) | 2.19 | 2.21 | ||
| HIV1-CA CTD (2JO0 (21)) | 6.53 | 7.01 | ||
**
500 structures were calculated within CYANA 2.1: Pairwise r.m.s. deviation was calculated among 20 refined structures.
1
Domains are defined as residues 1–144 for the NTD, and 150–221 for the CTD.
2
Cores are defined as the major helices for the NTD (helices 1, 2, 3, 4, 7) and CTD (helices 9, 10, 11, 12).
3
Superposition of helices 1, 2, 3, 4, and 7
4
Superposition of helices 9, 10, 11,12
5
Superposition of all helices, including the 310 helix (helix 8)
Ramachandran analysis:
| Residues in favored regions (%) | 84.5 |
| Residues in additional allowed regions (%) | 14.5 |
| Residues in generously allowed regions (%) | 0.8 |
| Residues in disallowed regions (%) | 0.1 |