BACK CALCULATED DATA AGREE WITH EXPERIMEN TAL NOESY SPECTRUM, STRUCTURES WITH ACCEPTABLE COVALENT GEOMETRY,STRUCTURES WITH FAVORABLE NON-BOND ENERGY,STRUCTURES WITH THE LEAST RESTRAINT VIOLATIONS,STRUCTURES WITH THE LOWEST ENERGY, TARGET FUNCTION
Representative
-
Components
#1: Protein
TATPROTEIN / TRANSACTIVATING REGULATORY PROTEIN
Mass: 9789.319 Da / Num. of mol.: 1 / Source method: obtained synthetically Details: THIS PEPTIDE WAS SYNTHESIZED (SOLID PHASE SYNTHESIS). THE SEQUENCE OF THIS PEPTIDE OCCURS NATURALLY IN HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 References: UniProt: P04610
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
2D TOCSY
1
2
1
2D NOESY
1
3
1
3D 13C-SEPARATED NOESY
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Sample preparation
Details
Contents: SPECIFIC 13C LABELLING OF GLYCINE 15,44,48,61,79,83
Sample conditions
pH: 4.50 / Temperature: 298.00 K
Crystal grow
*PLUS
Method: other / Details: NMR
-
NMR measurement
NMR spectrometer
Type: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 500 MHz
-
Processing
NMR software
Name
Version
Developer
Classification
DISCOVER 95
97
MSI
refinement
Felix
95
structuresolution
97 AND
98
structuresolution
NMR_REFINE
97
structuresolution
HOMOLOGY
95
structuresolution
97
structuresolution
98
structuresolution
Refinement
Method: SIMULATED ANNEALING, RANDOM LOOP RESEARCH VALIDATED WITH NOE BACK-CALCULATION ENERGY MINIMIZATION, MOLECULAR DYNAMIC Software ordinal: 1 Details: THE STRUCTURES ARE BASED ON A TOTAL OF 915 RESTRAINTS AND 272 ARE LONG-RANGE NOES.
NMR ensemble
Conformer selection criteria: BACK CALCULATED DATA AGREE WITH EXPERIMEN TAL NOESY SPECTRUM, STRUCTURES WITH ACCEPTABLE COVALENT GEOMETRY,STRUCTURES WITH FAVORABLE NON-BOND ENERGY,STRUCTURES WITH THE ...Conformer selection criteria: BACK CALCULATED DATA AGREE WITH EXPERIMEN TAL NOESY SPECTRUM, STRUCTURES WITH ACCEPTABLE COVALENT GEOMETRY,STRUCTURES WITH FAVORABLE NON-BOND ENERGY,STRUCTURES WITH THE LEAST RESTRAINT VIOLATIONS,STRUCTURES WITH THE LOWEST ENERGY, TARGET FUNCTION Conformers calculated total number: 100 / Conformers submitted total number: 11
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