2L17

An arsenate reductase in the reduced state


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC1 mM [U-15N] SynArsC-1, 0.01 % DSS-2, 0.01 % sodium azide-3, 50 mM sodium chloride-4, 50 mM TRIS-5, 40 mM DTT-6, 10 % D2O-7, 90 % H2O-890% H2O/10% D2O0.17.0ambient298
23D CBCA(CO)NH1 mM [U-13C; U-15N] SynArsC-9, 0.01 % DSS-10, 0.01 % sodium azide-11, 50 mM sodium chloride-12, 50 mM TRIS-13, 40 mM DTT-14, 10 % D2O-15, 90 % H2O-1690% H2O/10% D2O0.17.0ambient298
33D C(CO)NH1 mM [U-13C; U-15N] SynArsC-9, 0.01 % DSS-10, 0.01 % sodium azide-11, 50 mM sodium chloride-12, 50 mM TRIS-13, 40 mM DTT-14, 10 % D2O-15, 90 % H2O-1690% H2O/10% D2O0.17.0ambient298
43D HNCO1 mM [U-13C; U-15N] SynArsC-9, 0.01 % DSS-10, 0.01 % sodium azide-11, 50 mM sodium chloride-12, 50 mM TRIS-13, 40 mM DTT-14, 10 % D2O-15, 90 % H2O-1690% H2O/10% D2O0.17.0ambient298
53D HNCA1 mM [U-13C; U-15N] SynArsC-9, 0.01 % DSS-10, 0.01 % sodium azide-11, 50 mM sodium chloride-12, 50 mM TRIS-13, 40 mM DTT-14, 10 % D2O-15, 90 % H2O-1690% H2O/10% D2O0.17.0ambient298
63D HNCACB1 mM [U-13C; U-15N] SynArsC-9, 0.01 % DSS-10, 0.01 % sodium azide-11, 50 mM sodium chloride-12, 50 mM TRIS-13, 40 mM DTT-14, 10 % D2O-15, 90 % H2O-1690% H2O/10% D2O0.17.0ambient298
73D HBHA(CO)NH1 mM [U-13C; U-15N] SynArsC-9, 0.01 % DSS-10, 0.01 % sodium azide-11, 50 mM sodium chloride-12, 50 mM TRIS-13, 40 mM DTT-14, 10 % D2O-15, 90 % H2O-1690% H2O/10% D2O0.17.0ambient298
83D H(CCO)NH1 mM [U-13C; U-15N] SynArsC-9, 0.01 % DSS-10, 0.01 % sodium azide-11, 50 mM sodium chloride-12, 50 mM TRIS-13, 40 mM DTT-14, 10 % D2O-15, 90 % H2O-1690% H2O/10% D2O0.17.0ambient298
93D HN(CO)CA1 mM [U-13C; U-15N] SynArsC-9, 0.01 % DSS-10, 0.01 % sodium azide-11, 50 mM sodium chloride-12, 50 mM TRIS-13, 40 mM DTT-14, 10 % D2O-15, 90 % H2O-1690% H2O/10% D2O0.17.0ambient298
103D HCCH-TOCSY1 mM [U-13C; U-15N] SynArsC-9, 0.01 % DSS-10, 0.01 % sodium azide-11, 50 mM sodium chloride-12, 50 mM TRIS-13, 40 mM DTT-14, 10 % D2O-15, 90 % H2O-1690% H2O/10% D2O0.17.0ambient298
113D 1H-15N NOESY1 mM [U-15N] SynArsC-1, 0.01 % DSS-2, 0.01 % sodium azide-3, 50 mM sodium chloride-4, 50 mM TRIS-5, 40 mM DTT-6, 10 % D2O-7, 90 % H2O-890% H2O/10% D2O0.17.0ambient298
123D CCH-TOCSY1 mM [U-13C; U-15N] SynArsC-9, 0.01 % DSS-10, 0.01 % sodium azide-11, 50 mM sodium chloride-12, 50 mM TRIS-13, 40 mM DTT-14, 10 % D2O-15, 90 % H2O-1690% H2O/10% D2O0.17.0ambient298
133D CCH-COSY1 mM [U-13C; U-15N] SynArsC-9, 0.01 % DSS-10, 0.01 % sodium azide-11, 50 mM sodium chloride-12, 50 mM TRIS-13, 40 mM DTT-14, 10 % D2O-15, 90 % H2O-1690% H2O/10% D2O0.17.0ambient298
143D HCCH-COSY1 mM [U-13C; U-15N] SynArsC-9, 0.01 % DSS-10, 0.01 % sodium azide-11, 50 mM sodium chloride-12, 50 mM TRIS-13, 40 mM DTT-14, 10 % D2O-15, 90 % H2O-1690% H2O/10% D2O0.17.0ambient298
153D 1H-13C NOESY1 mM [U-13C; U-15N] SynArsC-9, 0.01 % DSS-10, 0.01 % sodium azide-11, 50 mM sodium chloride-12, 50 mM TRIS-13, 40 mM DTT-14, 10 % D2O-15, 90 % H2O-1690% H2O/10% D2O0.17.0ambient298
163D 1H-13C AROMATIC CNOESY1 mM [U-13C; U-15N] SynArsC-9, 0.01 % DSS-10, 0.01 % sodium azide-11, 50 mM sodium chloride-12, 50 mM TRIS-13, 40 mM DTT-14, 10 % D2O-15, 90 % H2O-1690% H2O/10% D2O0.17.0ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAvance500
2BrukerAvance800
NMR Refinement
MethodDetailsSoftware
molecular dynamicsNMRPipe
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number200
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1processingNMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2data analysisNMRViewJohnson, One Moon Scientific
3chemical shift assignmentSANEDuggan, Legge, Dyson & Wright
4structure solutionCYANAGuntert, Mumenthaler and Wuthrich
5refinementAMBERCase, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm