2MU1

NMR structure of the core domain of NP_346487.1, a putative phosphoglycolate phosphatase from Streptococcus pneumoniae TIGR4


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
15D APSY-HACACONH1.5 mM [U-100% 13C; U-100% 15N] protein, 5 % [U-100% 2H] D2O, 0.03 % sodium azide, 20 mM sodium phosphate, 50 mM sodium chloride95% H2O/5% D2O0.086.5ambient298
24D APSY-HACANH1.5 mM [U-100% 13C; U-100% 15N] protein, 5 % [U-100% 2H] D2O, 0.03 % sodium azide, 20 mM sodium phosphate, 50 mM sodium chloride95% H2O/5% D2O0.086.5ambient298
34D APSY-HNCOCA1.5 mM [U-100% 13C; U-100% 15N] protein, 5 % [U-100% 2H] D2O, 0.03 % sodium azide, 20 mM sodium phosphate, 50 mM sodium chloride95% H2O/5% D2O0.086.5ambient298
44D APSY-HNCACO1.5 mM [U-100% 13C; U-100% 15N] protein, 5 % [U-100% 2H] D2O, 0.03 % sodium azide, 20 mM sodium phosphate, 50 mM sodium chloride95% H2O/5% D2O0.086.5ambient298
55D APSY-CBCACONH1.5 mM [U-100% 13C; U-100% 15N] protein, 5 % [U-100% 2H] D2O, 0.03 % sodium azide, 20 mM sodium phosphate, 50 mM sodium chloride95% H2O/5% D2O0.086.5ambient298
63D 1H-15N NOESY1.5 mM [U-100% 13C; U-100% 15N] protein, 5 % [U-100% 2H] D2O, 0.03 % sodium azide, 20 mM sodium phosphate, 50 mM sodium chloride95% H2O/5% D2O0.086.5ambient298
73D 1H-13C NOESY aliphatic1.5 mM [U-100% 13C; U-100% 15N] protein, 5 % [U-100% 2H] D2O, 0.03 % sodium azide, 20 mM sodium phosphate, 50 mM sodium chloride95% H2O/5% D2O0.086.5ambient298
83D 1H-13C NOESY aromatic1.5 mM [U-100% 13C; U-100% 15N] protein, 5 % [U-100% 2H] D2O, 0.03 % sodium azide, 20 mM sodium phosphate, 50 mM sodium chloride95% H2O/5% D2O0.086.5ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE600
2BrukerAVANCE800
NMR Refinement
MethodDetailsSoftware
torsion angle dynamics, simulated annealingCYANA
NMR Ensemble Information
Conformer Selection Criteriatarget function
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (closest to the average)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1structure solutionCYANA3.0Guntert, Mumenthaler and Wuthrich
2refinementOPALLuginbuhl, Guntert, Billeter and Wuthrich
3collectionTopSpin2.1Bruker Biospin
4data analysisCARA1.9Keller, Wuthrich
5chemical shift assignmentUNIO-MATCHVolk, Herrmann, Wuthrich
6chemical shift assignmentUNIO-ATNOS/ASCANFiorito, Herrmann, Guntert, Wuthrich
7peak pickingUNIO-ATNOS/CANDIDHerrmann, Guntert, Wuthrich
8structure solutionUNIO-ATNOS/CANDIDHerrmann, Guntert, Wuthrich
9refinementCYANA3.0Guntert, Mumenthaler and Wuthrich