Mass: 8343.800 Da / Num. of mol.: 1 / Fragment: SDF-1ALPHA (residues 22-89) Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: CXCL12, SDF1 / Production host: Escherichia coli (E. coli) / References: UniProt: P48061
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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
(1) TRIPLERESONANCEFORASSIGNMENTOFPROTEIN
1
2
1
(2) QUANTITATIVEJCORRELATIONFORCOUPLINGCONSTANTS
1
3
1
(3) 3D
1
4
1
4DHETERONUCLEARSEPARATEDNOEEXPTS
1
5
1
(4) IPAPHSQC EXPT FOR DIPOLAR MEASURED IN 5% DMPC:DHPC (3:1) BICELLES
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Sample preparation
Sample conditions
Ionic strength: 50 mM SODIUM PHOSPHATE / pH: 5.5 / Temperature: 308.00 K
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NMR measurement
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker DMX500
Bruker
DMX500
500
1
Bruker DMX600
Bruker
DMX600
600
2
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Processing
NMR software
Name
Version
Developer
Classification
XPLOR-NIH
(HTTP://NMR.CIT.NIH.GOV/XPLOR_NIH)
C.D.SCHWIETERS,J.J.KUSZEWSKI,N.TJANDRA,G.M.CLORE
refinement
XPLOR-NIH
structuresolution
Refinement
Method: torsion angle dynamics / Software ordinal: 1 Details: THE TARGET FUNCTION COMPRISES TERMS FOR THE NOE-DERIVED INTERPROTON DISTANCE RESTRAINTS, TORSION ANGLE RESTRAINTS, 3JHN-HALPHA COUPLING CONSTANT RESTRAINTS, 13CALPHA/BETA CHEMICAL SHIFT ...Details: THE TARGET FUNCTION COMPRISES TERMS FOR THE NOE-DERIVED INTERPROTON DISTANCE RESTRAINTS, TORSION ANGLE RESTRAINTS, 3JHN-HALPHA COUPLING CONSTANT RESTRAINTS, 13CALPHA/BETA CHEMICAL SHIFT RESTRAINTS, AND RESIDUAL DIPOLAR COUPLING RESTRAINTS (N-H); THE NON-BONDED INTERACTIONS ARE REPRESENTED BY A QUARTIC VAN DER WAALS REPULSION TERM, TORSION ANGLE AND HYDROGEN BONDING DATABASE POTENTIALS OF MEAN FORCE, AND A RADIUS OF GYRATION RESTRAINT. IN THIS ENTRY THE LAST COLUMN REPRESENTS THE AVERAGE RMS DIFFERENCE BETWEEN THE INDIVIDUAL SIMULATED ANNEALING STRUCTURES BEST-FITTED TO RESIDUES 8-65. ONLY RESIDUES 8-68 ARE SHOWN SINCE RESIDUES 1-7 AT THE C-TERMINUS ARE DISORDERED IN SOLUTION EXPERIMENTAL RESTRAINTS: 562 INTERPROTON DISTANCE RESTRAINTS: (173 INTRARESIDUE; 174 SEQUENTIAL, 94 MEDIUM-RANGE, AND 121 LONG-RANGE INTERRESIDUE; 58 DISTANCE RESTRAINTS FOR 29 BACKBONE H-BONDS 202 TORSION ANGLE RESTRAINTS (69 PHI, 55 PSI, 78 CHI) 189 CALPHA/CBETA CHEMICAL SHIFT RESTRAINTS 37 3JHN-HA COUPLING CONSTANT RESTRAINTS 35 RESIDUAL NH DIPOLAR COUPLING RESTRAINTS 135 CA/CB 13C SHIFTS DIPOLAR COUPLING R-FACTOR: 5.5% (DA = -9.7Hz, RHOMBICITY = 0.46)
NMR ensemble
Conformer selection criteria: RESTRAINED REGULARIZED MEAN STRUCTURE Conformers calculated total number: 100 / Conformers submitted total number: 1
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