SOLUTION STRUCTURE OF THE ANALOGUE RETRO-INVERSO MGREGRIGGC IN CONTACT WITH THE MONOCLONAL ANTIBODY MAB 4X11, NMR, 7 STRUCTURES
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | COSY, TOCSY, NOESY | 5 mM peptide, 0.1 mM mAb; 100 mM phosphate buffer containing 0.02% sodium azide | 95% H2O/5% D2O | 0.1M phosphate | 7 | 1 atm | 277 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | DRX | 400 |
NMR Refinement | ||
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Method | Details | Software |
Energy minimisation Molecular dynamics (simulated Annealing) | The structures are based on a set of 35 to 60 backbone-backbone, backbone-side chain and side chain-side chain distance restraints. The phi angle for the non glycine D-residues was constrained between 0 and 175. A distance dependent dielectric constant equal to 4r was applied. The net electric charges were decreased, while those of the N and C terminal charged groups were neglected. | DYANA |
NMR Ensemble Information | |
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Conformer Selection Criteria | structures with the lowest energy |
Conformers Calculated Total Number | 50 |
Conformers Submitted Total Number | 7 |
Representative Model | 7 (lowest energy) |
Additional NMR Experimental Information | |
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Details | THE PEPTIDE/MAB MOLAR RATIO WAS ADJUSTED TO 50/1 (I.E. 5 MM OF PEPTIDE AND 0.1 MM MAB). |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | structure solution | DYANA | 1.4 | Guntert, Wuthrich |
2 | structure solution | Discover | 3 | Molecular Simulations Inc., San Diego, CA |
3 | refinement | Discover | 3 | Molecular Simulations Inc., San Diego, CA |
4 | collection | XwinNMR | 1.2 | Bruker |