2L0P | pdb_00002l0p

Solution structure of human apo-S100A1 protein by NMR spectroscopy


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC1 mM [U-98% 13C; U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS-d11, 1 mM EDTA, 50 mM sodium chloride90% H2O/10% D2O6.8310
23D HNCO1 mM [U-98% 13C; U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS-d11, 1 mM EDTA, 50 mM sodium chloride90% H2O/10% D2O6.8310
33D HNCA1 mM [U-98% 13C; U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS-d11, 1 mM EDTA, 50 mM sodium chloride90% H2O/10% D2O6.8310
43D HN(CO)CA1 mM [U-98% 13C; U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS-d11, 1 mM EDTA, 50 mM sodium chloride90% H2O/10% D2O6.8310
53D (HCA)CO(CA)NH1 mM [U-98% 13C; U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS-d11, 1 mM EDTA, 50 mM sodium chloride90% H2O/10% D2O6.8310
63D CBCA(CO)NH1 mM [U-98% 13C; U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS-d11, 1 mM EDTA, 50 mM sodium chloride90% H2O/10% D2O6.8310
73D HNCACB1 mM [U-98% 13C; U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS-d11, 1 mM EDTA, 50 mM sodium chloride90% H2O/10% D2O6.8310
83D C(CO)NH1 mM [U-98% 13C; U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS-d11, 1 mM EDTA, 50 mM sodium chloride90% H2O/10% D2O6.8310
93D HBHA(CO)NH1 mM [U-98% 13C; U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS-d11, 1 mM EDTA, 50 mM sodium chloride90% H2O/10% D2O6.8310
103D HCCH-TOCSY1 mM [U-98% 13C; U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS-d11, 1 mM EDTA, 50 mM sodium chloride90% H2O/10% D2O6.8310
112D 1H-15N HSQC (T1)1 mM [U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS(d11), 1 mM EDTA-13, 15 mM sodium chloride90% H2O/10% D2O6.8310
122D 1H-15N HSQC (T2)1 mM [U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS(d11), 1 mM EDTA-13, 15 mM sodium chloride90% H2O/10% D2O6.8310
132D 1H-15N HSQC based NOE1 mM [U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS(d11), 1 mM EDTA-13, 15 mM sodium chloride90% H2O/10% D2O6.8310
142D 1H-13C HSQC aromatic1 mM [U-98% 13C; U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS-d11, 1 mM EDTA, 50 mM sodium chloride90% H2O/10% D2O6.8310
152D 1H-13C HSQC aliphatic1 mM [U-98% 13C; U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS-d11, 1 mM EDTA, 50 mM sodium chloride90% H2O/10% D2O6.8310
163D 1H-13C HSQC(aromatic)-NOESY1 mM [U-98% 13C; U-98% 15N] S100A1, 1 mM [U-98% 13C; U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS-d11, 1 mM EDTA, 50 mM sodium chloride100% D2O6.8310
173D 1H-13C HSQC(aliphatic)-NOESY1 mM [U-98% 13C; U-98% 15N] S100A1, 1 mM [U-98% 13C; U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS-d11, 1 mM EDTA, 50 mM sodium chloride100% D2O6.8310
183D 1H-15N HSQC-NOESY1 mM [U-98% 13C; U-98% 15N] S100A1, 0.1 mM sodium azide, 50 mM TRIS-d11, 1 mM EDTA, 50 mM sodium chloride90% H2O/10% D2O6.8310
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianINOVA400
2VarianUNITYPLUS500
3VarianVarian NMR Systems700
4VarianVarian NMR Systems800
NMR Refinement
MethodDetailsSoftware
simulated annealingstandrad sa.inp xplor protocolNMRPipe
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number130
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1processing heteronuclear nmr spectraNMRPipe3.112Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2analysis of 3d heteronuclear spectraSparkyGoddard
3structure solutionX-PLOR NIH2.2.5Schwieters, Kuszewski, Tjandra and Clore
4structure solutionCYANA2.1Guntert, Mumenthaler and Wuthrich
5refinementCYANA2.1Guntert, Mumenthaler and Wuthrich