1GUW | pdb_00001guw

STRUCTURE OF THE CHROMODOMAIN FROM MOUSE HP1beta IN COMPLEX WITH THE LYSINE 9-METHYL HISTONE H3 N-TERMINAL PEPTIDE, NMR, 25 STRUCTURES


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D150 mM NACL, 20 mM PHOSPHATE BUFFER, 10% D2O5.51 atm298
23D 1H150 mM NACL, 20 mM PHOSPHATE BUFFER, 10% D2O5.51 atm298
315N150 mM NACL, 20 mM PHOSPHATE BUFFER, 10% D2O5.51 atm298
413C150 mM NACL, 20 mM PHOSPHATE BUFFER, 10% D2O5.51 atm298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerDRX600
2BrukerDRX800
NMR Refinement
MethodDetailsSoftware
simulated annealingARIA
NMR Ensemble Information
Conformer Selection CriteriaLOWEST ENERGY OF 75 CONVERGED STRUCTURES
Conformers Calculated Total Number100
Conformers Submitted Total Number25
Representative Model1 (n/a)
Additional NMR Experimental Information
DetailsTHE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE 2D AND 3D NMR SPECTROSCOPY ON 13C, 15N-LABELED PROTEIN. FOR PROTEIN ASSIGMENTS THE SAMPLE CONTAINED AN EXCESS OF 1.2 FOLD OF UNLABELLED PEPTIDE. THE PEPTIDE WAS ASSIGNED USING 13C, 15N REJECTED NOESY AND TOCSY EXPERIMENTS ON A SAMPLE OF EXCESS 13C, 15N LABELLED PROTEIN TO UNLABELLED PEPTIDE. THE METHYL GROUP RESONANCES OF LYSINE 4 AND 9 OF THE PEPTIDE WERE CONFIRMED WITH THE HELP OF A 13C METHYL-SELECTIVELY LABELLED SAMPLE MIXED WITH UNLABELLED PROTEIN. INTERMOLECULAR CONTACTS WERE OBTAINED FROM A 13C/15N X-FILTERED NOESY SPECTRUM AND A 3D J(CH,NH)- SEPARATED NOESY SPECTRUM
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementARIAJ.P.LINGE,S.I.O'DONOGHUE,M.NILGES
2structure solutionAzara
3structure solutionANSIG
4structure solutionARIA
5structure solutionCNS