Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
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Experimental details
-
Experiment
Experiment
Method: SOLUTION NMR
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Sample preparation
Sample conditions
pH: 7.4 / Temperature: 293 K
Crystal grow
*PLUS
Method: other / Details: NMR
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NMR measurement
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker DMX600
Bruker
DMX600
600
1
Bruker DMX500
Bruker
DMX500
500
2
Bruker DMX750
Bruker
DMX750
750
3
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Processing
Software
Name
Version
Classification
X-PLOR
3.1
modelbuilding
X-PLOR
3.1
refinement
X-PLOR
3.1
phasing
NMR software
Name
Version
Developer
Classification
X-PLOR
3.1
BRUNGER
refinement
X-PLOR MODIFIED
MODIFIED
structuresolution
Refinement
Method: simulated annealing / Software ordinal: 1 Details: THE STRUCTURES WERE CALCULATED USING THE SIMULATED ANNEALING PROTOCOL OF NILGES ET AL. (1988) FEBS LETT. 229, 129 - 136 USING THE PROGRAM XPLOR 3.1 (BRUNGER) MODIFIED TO INCORPORATE COUPLING ...Details: THE STRUCTURES WERE CALCULATED USING THE SIMULATED ANNEALING PROTOCOL OF NILGES ET AL. (1988) FEBS LETT. 229, 129 - 136 USING THE PROGRAM XPLOR 3.1 (BRUNGER) MODIFIED TO INCORPORATE COUPLING CONSTANT (GARRETT ET AL. (1984) J. MAGN RESON. SERIES B 104, 99 - 103), CARBON CHEMICAL SHIFT (KUSZEWSKI ET AL. (1995) J. MAGN. RESON. SERIES B 106, 92 - 96) RESTRAINTS AND A CONFORMATIONAL DATABASE POTENTIAL (KUSZEWSKI ET AL. (1996) PROTEIN SCI 5, 1067 - 1080 AND (1997) J. MAGN. RESON. 125, 171-177). THE 3D STRUCTURE OF THE N-TERMINAL DOMAIN OF HIV-1 INTEGRASE WAS SOLVED BY MULTI-DIMENSIONAL HETERONUCLEAR-EDITED AND -FILTERED NMR IS BASED ON 851 EXPERIMENTAL RESTRAINTS (PER MONOMER): (A) INTRASUBUNIT: 201 SEQUENTIAL (|I-J|=1), 224 MEDIUM RANGE (1 < |I-J| >=5) AND 98 LONG RANGE (|I-J| >5) INTERRESIDUE, AND 17 INTRARESIDUE APPROXIMATE INTERPROTON DISTANCE RESTRAINTS; 32 DISTANCE RESTRAINTS FOR 16 HYDROGEN BONDS; 91 TORSION ANGLE (45 PHI, 1 PSI, 31 CHI1 AND 14 CHI2) RESTRAINTS; 40 THREE-BOND HN-HA COUPLING CONSTANT RESTRAINTS; 97 (50 CALPHA AND 47 CBETA) 13C SHIFT RESTRAINTS. (B) 28 INTERSUBUNIT INTERPROTON DISTANCE RESTRAINTS. (C) 23 AMBIGUOUS INTERPROTON DISTANCE RESTRAINTS THAT CAN ARISE FROM INTRA AND/OR INTERSUBUNIT INTERACTIONS. THE STRUCTURE IN THIS ENTRY IS THE RESTRAINED REGULARIZED MEAN STRUCTURE AND THE LAST NUMERIC COLUMN REPRESENTS THE RMS OF THE 38 INDIVIDUAL SIMULATED ANNEALING STRUCTURES FOUND IN RELATED PDB ENTRY ABOUT THE MEAN COORDINATE POSITIONS. THE LAST NUMERIC COLUMN IN THE INDIVIDUAL SA STRUCTURES HAS NO MEANING. THE LAST LETTER COLUMN SIGNIFIES THE SUBUNIT (A OR B).
NMR ensemble
Conformer selection criteria: REGULARIZED MEAN STRUCTURE / Conformers calculated total number: 40 / Conformers submitted total number: 1
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