1NYN

Solution NMR Structure of Protein YHR087W from Saccharomyces cerevisiae. Northeast Structural Genomics Consortium Target YTYST425.


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D_15N-separated_NOESY1mM YHR087W U-13C,15N, 10mM Sodium Acetate, 300mM NaCl90% H2O/10% D2O300mM NaCl5.0ambient298
23D_13C-separated_NOESY1mM YHR087W U-13C,15N, 10mM Sodium Acetate, 300mM NaCl90% H2O/10% D2O300mM NaCl5.0ambient298
34D_13C-separated_NOESY1mM YHR087W U-13C,15N, 10mM Sodium Acetate, 300mM NaCl100% D2O300mM NaCl5.0ambient298
4HNHA1mM YHR087W U-13C,15N, 10mM Sodium Acetate, 300mM NaCl90% H2O/10% D2O300mM NaCl5.0ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianINOVA750
2VarianINOVA600
3VarianUNITY600
NMR Refinement
MethodDetailsSoftware
simulated annealingTHE STRUCTURES ARE BASED ON A TOTAL OF 665 CONFORMATIONALLY-RESTRICTING NOE-DERIVED DISTANCE RESTRAINTS, 73 DIHEDRAL ANGLE RESTRAINTS, AND 44 HYDROGEN BOND RESTRAINTS (10.0 RESTRAINTS PER RESIDUE FOR RESIDUES 4-90, EXCLUDING LOOP RESIDUES 51-59). THE 20 RESIDUE N-TERMINAL TAG (MGSSHHHHHHSSGLVPRGSH) WAS NOT INCLUDED IN THE STRUCTURE CALCULATION AND IS NOT PRESENT IN THE COORDINATES.NIH-XPLOR
NMR Ensemble Information
Conformer Selection Criteriaall calculated structures submitted
Conformers Calculated Total Number20
Conformers Submitted Total Number20
Representative Model1 (combination of low energy, close to average, and few violations)
Additional NMR Experimental Information
DetailsBACKBONE AND SIDECHAIN ASSIGNMENTS WERE DETERMINED MANUALLY FROM TRIPLE-RESONANCE NMR DATA. NOE DISTANCE RESTRAINTS WERE DERIVED MANUALLY FROM NOESY DATA. PHI DIHEDRAL ANGLE RESTRAINTS WERE DERIVED FROM THE HNHA EXPERIMENT. PSI DIHEDRAL ANGLE RESTRAINTS WERE DERIVED FROM NOE RATIOS, SECONDARY STRUCTURE PROPENSITIES EVIDENT IN PRELIMINARY STRUCTURES, AND FROM ALPHA CARBON 13C CHEMICAL SHIFT TRENDS. RESIDUES 51-59 COMPRISE A POORLY-DEFINED LOOP IN THIS ENSEMBLE OF STRUCTURES. RESIDUES 92 TO 110 ARE ALSO NOT WELL-DEFINED IN THE ENSEMBLE.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementNIH-XPLOR2.0.4Brunger, A.T., Schwieters, C.D., Kuszewski, J.J., Tjandra, N., Clore, G.M.
2processingFelix97
3structure solutionNIH-XPLOR2.0.4Brunger, A.T., Schwieters, C.D., Kuszewski, J.J., Tjandra, N., Clore, G.M.