1A6B
NMR STRUCTURE OF THE COMPLEX BETWEEN THE ZINC FINGER PROTEIN NCP10 OF MOLONEY MURINE LEUKEMIA VIRUS AND A SEQUENCE OF THE PSI-PACKAGING DOMAIN OF HIV-1, 20 STRUCTURES
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | NOESY | 6.5 | 293 | |||||
2 | TOCSY | 6.5 | 293 | |||||
3 | E.COSY | 6.5 | 293 | |||||
4 | DQF-COSY | 6.5 | 293 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | AMX600 | 600 |
NMR Refinement | ||
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Method | Details | Software |
DYNAMICAL SIMULATED ANNEALING, ENERGY MINIMIZATION | THE PROTEIN PART OF THE STRUCTURE WAS GENERATED IN A SIMULATED ANNEALING CALCULATION AND DOCKED WITH THE NUCLEOTIDE (IDEALIZED CONFORMATION) IN SUCCESSIVE ENERGY MINIMIZATIONS APPLYING FIRST INTRA, THEN INTERMOLECULAR NOE RESTRAINTS. THE CONFORMATION OF THE SINGLE STRANDED NUCLEOTIDE GETS DEFINED BY THE CONTACTS TO THE PROTEIN. FIFTY STRUCTURES OF THE COMPLEX WERE GENERATED BY SIMULATED ANNEALING AND ENERGY MINIMIZATION (MAXIMUM GRADIENT O.O2 KCAL/MOL/A2) THE NUCLEOTIDE CONFORMATION WAS KEPT FIXED DURING SIMULATED ANNEALING IN THE CONFORMATION OBTAINED IN THE FIRST STEP. TWENTY STRUCTURES WERE SELECTED WITH RESPECT TO RESTRAINT VIOLATIONS AND TOTAL ENERGY. | Discover |
NMR Ensemble Information | |
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Conformer Selection Criteria | LEAST RESTRAINT VIOLATIONS, LOWEST TOTAL ENERGY |
Conformers Calculated Total Number | 50 |
Conformers Submitted Total Number | 20 |
Additional NMR Experimental Information | |
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Details | REPRESENTATIVE MODEL NUMBER: ZINC WAS ADDED IN 1.5EQ AS ZNCL2. THE STRUCTURE WAS DETERMINED USING 1H-NMR SPECTROSCOPY ON THE CENTRAL DOMAIN (14-53)NCP10. |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | refinement | Discover | BIOSYM | |
2 | structure solution | BRUKER UXNMR | UXNMR | |
3 | structure solution | BIOSYM/MSI FELIX | FELIX |