1N02
Solution Structure of a Circular-Permuted Variant of the Potent HIV-inactivating Protein Cyanovirin-N
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 1H-15N HSQC | 6.0 | 300 | |||||
| 2 | 1H-13C HMQC | 6.0 | 300 | |||||
| 3 | HNHA | 6.0 | 300 | |||||
| 4 | HCCH-TOCSY | 6.0 | 300 | |||||
| 5 | (H)C(CCO)NH-TOCSY | 6.0 | 300 | |||||
| 6 | NOESY | 6.0 | 300 | |||||
| 7 | 4D 13C/13C separated NOE HNHB | 6.0 | 300 | |||||
| 8 | 2D HN(CO)CG | 6.0 | 300 | |||||
| 9 | HNCG | 6.0 | 300 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX500 | 500 |
| 2 | Bruker | DRX600 | 600 |
| 3 | Bruker | DMX750 | 750 |
| 4 | Bruker | DMX800 | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| for dyana, Standard target function-simulated annealing protocol. For CNS, Simulated-annealing in Cartesian space | DYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | |
| Conformers Calculated Total Number | |
| Conformers Submitted Total Number | 26 |
| Representative Model | 1 (minimized average structure) |
| Additional NMR Experimental Information | |
|---|---|
| Details | The minimized average structure is model 1. Models 2-26 are the the final 25 conformer ensemble. DYANA and CNS were used for refinement. VIRTUALLY COMPLETE RESONANCE ASSIGNMENTS WERE REPORTED I (2001) J.Biom.NMR, 19: 289-90; http://www.bmrb.wisc.edu. Stereo-specific assignments for all the methyl groups of of the eight Leu residues and for the alpha-methylene pr eight Gly, 46 beta-methylene protons and the gamma-methy of the seven Ile were available. In total, 1879 experim were employed, representing ~19 constraints per residue. structures was first calculated with DYANA, based on 114 92 hydrogen bond distances and 193 dihedral angles. Ref values yielded an esemble of 50 structures exhibiting at 0.26+/-0.06 A and 0.64+/-0.08A with respect to the mean backbone (N,CA,C') and all heavy atoms, respectively, an 0.81+/-0.10A^2. This initial ensemble of structures was residual dipolar couplings (80) and chemical shifts (291 programs CNS. Overall, excellent agreement with the exp good covalent geometry was maintained throughout. The f was selected and are presented here as MODELS2-26, and a mean structure of this ensemble is presented here as MOD. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | DYANA | Guntert, Mumenthaler, Wuthrich | |
| 2 | structure solution | DYANA | ||
| 3 | structure solution | CNS | ||
