1QQV

SOLUTION STRUCTURE OF THE HEADPIECE DOMAIN OF CHICKEN VILLIN


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D NOESY1 MM HP67, 10 MM PHOSPHATE BUFFER, PH 7.0LOW7.0AMBIENT293
23D_15N-SEPARATED_NOESY1 MM HP67 U-15N , 10 MM PHOSPHATE BUFFER, PH 7.0LOW7.0AMBIENT293
3HNHA1 MM HP67 U-15N , 10 MM PHOSPHATE BUFFER, PH 7.0LOW7.0AMBIENT293
42D NOESY1 MM HP67 U-15N , 10 MM PHOSPHATE BUFFER, PH 7.0LOW7.0AMBIENT293
5E-COSY1 MM HP67 U-15N , 10 MM PHOSPHATE BUFFER, PH 7.0LOW7.0AMBIENT293
6HNHB1 MM HP67 U-15N , 10 MM PHOSPHATE BUFFER, PH 7.0LOW7.0AMBIENT293
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerDMX500
NMR Refinement
MethodDetailsSoftware
DISTANCE GEOMETRY SIMULATED ANNEALINGTHIS MINIMIZED AVERAGE STRUCTURE BASED ON A TOTAL OF 1219 DISTANCE RESTRAINTS, 1201 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 18 ARE FROM HYDROGEN BONDS. THERE ARE 61 DIHEDRAL ANGLE RESTRAINTS.X-PLOR
NMR Ensemble Information
Conformer Selection Criteriano NOE violation > 0.3, no angle violations greater than 5 degrees
Conformers Calculated Total Number31
Conformers Submitted Total Number1
Representative Model10 (minimized average structure)
Additional NMR Experimental Information
DetailsThe coordinates are the average of the 10 lowest energy structures of the 31 calculated.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementX-PLORBrunger
2structure solutionX-PLOR